4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

C126H128BrCl2FO20S — CID 161235436

IUPAC4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2ccc3ccccc3c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(Br)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(Cl)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(F)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C28H28O4.C26H25ClO4S.C24H25BrO4.C24H25ClO4.C24H25FO4/c29-25(18-20-7-9-21-3-1-2-4-24(21)17-20)14-12-22-13-16-27(30)26(22)15-8-19-5-10-23(11-6-19)28(31)32;27-25-21-3-1-2-4-23(21)32-24(25)15-19(28)12-10-17-11-14-22(29)20(17)13-7-16-5-8-18(9-6-16)26(30)31;3*25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-7,9-12,14,17,22,25-26,29H,8,13,15-16,18H2,(H,31,32);1-6,8-10,12,17,19-20,28H,7,11,13-15H2,(H,30,31);3*1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b14-12+;12-10+;3*11-9+
InChIKeyUZHNFPILTNORSK-OMDOCWEKSA-N
MW2164.26 g/mol
LogP24.94
Rot. Bonds40

About 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid

4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (PubChem CID 161235436) has the molecular formula C126H128BrCl2FO20S and a molecular weight of 2164.26 g/mol. Its IUPAC name is 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
PubChem CID161235436
Molecular FormulaC126H128BrCl2FO20S
Molecular Weight2164.26 g/mol
Exact Mass2160.73
IUPAC Name4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2ccc3ccccc3c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(Br)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(Cl)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(F)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C28H28O4.C26H25ClO4S.C24H25BrO4.C24H25ClO4.C24H25FO4/c29-25(18-20-7-9-21-3-1-2-4-24(21)17-20)14-12-22-13-16-27(30)26(22)15-8-19-5-10-23(11-6-19)28(31)32;27-25-21-3-1-2-4-23(21)32-24(25)15-19(28)12-10-17-11-14-22(29)20(17)13-7-16-5-8-18(9-6-16)26(30)31;3*25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-7,9-12,14,17,22,25-26,29H,8,13,15-16,18H2,(H,31,32);1-6,8-10,12,17,19-20,28H,7,11,13-15H2,(H,30,31);3*1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b14-12+;12-10+;3*11-9+
InChIKeyUZHNFPILTNORSK-OMDOCWEKSA-N
XLogP24.94
TPSA373.00 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.26
LogP ≤ 524.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid (CID 161235436) is 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2ccc3ccccc3c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(Br)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(Cl)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2cccc(F)c2)cc1.O=C(O)c1ccc(CCC2C(=O)CCC2/C=C/C(O)Cc2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
The InChIKey is UZHNFPILTNORSK-OMDOCWEKSA-N. The full InChI is InChI=1S/C28H28O4.C26H25ClO4S.C24H25BrO4.C24H25ClO4.C24H25FO4/c29-25(18-20-7-9-21-3-1-2-4-24(21)17-20)14-12-22-13-16-27(30)26(22)15-8-19-5-10-23(11-6-19)28(31)32;27-25-21-3-1-2-4-23(21)32-24(25)15-19(28)12-10-17-11-14-22(29)20(17)13-7-16-5-8-18(9-6-16)26(30)31;3*25-20-3-1-2-17(14-20)15-21(26)11-9-18-10-13-23(27)22(18)12-6-16-4-7-19(8-5-16)24(28)29/h1-7,9-12,14,17,22,25-26,29H,8,13,15-16,18H2,(H,31,32);1-6,8-10,12,17,19-20,28H,7,11,13-15H2,(H,30,31);3*1-5,7-9,11,14,18,21-22,26H,6,10,12-13,15H2,(H,28,29)/b14-12+;12-10+;3*11-9+.
What are the key properties of 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid?
4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid has a molecular weight of 2164.26 g/mol, XLogP of 24.94, 40 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(E)-4-(3-bromophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chloro-1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid;4-[2-[2-[(E)-3-hydroxy-4-naphthalen-2-ylbut-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid is sourced from PubChem (CID 161235436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).