2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid

C40H33Br4NO10 — CID 158369262

IUPAC2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid
SMILESCOc1ccc(Oc2c(Br)cc(CC(C)=O)cc2Br)cc1C(=O)O.O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(NC(=O)CCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C23H19Br2NO5.C17H14Br2O5/c24-17-10-15(12-22(29)30)11-18(25)23(17)31-16-7-8-20(27)19(13-16)26-21(28)9-6-14-4-2-1-3-5-14;1-9(20)5-10-6-13(18)16(14(19)7-10)24-11-3-4-15(23-2)12(8-11)17(21)22/h1-5,7-8,10-11,13,27H,6,9,12H2,(H,26,28)(H,29,30);3-4,6-8H,5H2,1-2H3,(H,21,22)
InChIKeyGUKJHQODQPGPRE-UHFFFAOYSA-N
MW1007.32 g/mol
LogP10.75
Rot. Bonds14

About 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid

2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid (PubChem CID 158369262) has the molecular formula C40H33Br4NO10 and a molecular weight of 1007.32 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid
PubChem CID158369262
Molecular FormulaC40H33Br4NO10
Molecular Weight1007.32 g/mol
Exact Mass1002.88
IUPAC Name2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid
SMILESCOc1ccc(Oc2c(Br)cc(CC(C)=O)cc2Br)cc1C(=O)O.O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(NC(=O)CCc3ccccc3)c2)c(Br)c1
InChIInChI=1S/C23H19Br2NO5.C17H14Br2O5/c24-17-10-15(12-22(29)30)11-18(25)23(17)31-16-7-8-20(27)19(13-16)26-21(28)9-6-14-4-2-1-3-5-14;1-9(20)5-10-6-13(18)16(14(19)7-10)24-11-3-4-15(23-2)12(8-11)17(21)22/h1-5,7-8,10-11,13,27H,6,9,12H2,(H,26,28)(H,29,30);3-4,6-8H,5H2,1-2H3,(H,21,22)
InChIKeyGUKJHQODQPGPRE-UHFFFAOYSA-N
XLogP10.75
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.32
LogP ≤ 510.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 6490974
2-[3,5-dibromo-4-[3-[butyl(phenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 91327145
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
2-[3,5-dibromo-4-[4-hydroxy-3-(3-hydroxyphenoxy)phenoxy]phenyl]acetic acid
CID 23648128
3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)propanamide
CID 12822107
N-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)propanamide
CID 16876325
N-(3-acetamido-4-methoxyphenyl)-3-phenylpropanamide
CID 51651956
2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
CID 67534269
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
4-methoxy-2-[(2-phenylacetyl)amino]benzoic acid
CID 115411059
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid?
The IUPAC name of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid (CID 158369262) is 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid is COc1ccc(Oc2c(Br)cc(CC(C)=O)cc2Br)cc1C(=O)O.O=C(O)Cc1cc(Br)c(Oc2ccc(O)c(NC(=O)CCc3ccccc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid?
The InChIKey is GUKJHQODQPGPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO5.C17H14Br2O5/c24-17-10-15(12-22(29)30)11-18(25)23(17)31-16-7-8-20(27)19(13-16)26-21(28)9-6-14-4-2-1-3-5-14;1-9(20)5-10-6-13(18)16(14(19)7-10)24-11-3-4-15(23-2)12(8-11)17(21)22/h1-5,7-8,10-11,13,27H,6,9,12H2,(H,26,28)(H,29,30);3-4,6-8H,5H2,1-2H3,(H,21,22).
What are the key properties of 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid?
2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid has a molecular weight of 1007.32 g/mol, XLogP of 10.75, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[4-hydroxy-3-(3-phenylpropanoylamino)phenoxy]phenyl]acetic acid;5-[2,6-dibromo-4-(2-oxopropyl)phenoxy]-2-methoxybenzoic acid is sourced from PubChem (CID 158369262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).