2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

C36H32Cl2N2O6 — CID 19048208

IUPAC2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C36H32Cl2N2O6/c37-27-15-11-25(12-16-27)21-39(19-23-7-3-1-4-8-23)33(41)29-31(35(43)44)30(32(29)36(45)46)34(42)40(20-24-9-5-2-6-10-24)22-26-13-17-28(38)18-14-26/h1-18,29-32H,19-22H2,(H,43,44)(H,45,46)
InChIKeyZZWMLIOOHDSJEZ-UHFFFAOYSA-N
MW659.57 g/mol
LogP6.40
Rot. Bonds12

About 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid

2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 19048208) has the molecular formula C36H32Cl2N2O6 and a molecular weight of 659.57 g/mol. Its IUPAC name is 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID19048208
Molecular FormulaC36H32Cl2N2O6
Molecular Weight659.57 g/mol
Exact Mass658.16
IUPAC Name2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1
InChIInChI=1S/C36H32Cl2N2O6/c37-27-15-11-25(12-16-27)21-39(19-23-7-3-1-4-8-23)33(41)29-31(35(43)44)30(32(29)36(45)46)34(42)40(20-24-9-5-2-6-10-24)22-26-13-17-28(38)18-14-26/h1-18,29-32H,19-22H2,(H,43,44)(H,45,46)
InChIKeyZZWMLIOOHDSJEZ-UHFFFAOYSA-N
XLogP6.40
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.57
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
3-(dibenzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4162976
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1S,2R,3S,4R)-3-(dibenzylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806225
2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048165
trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 22872921
2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048219
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069334
N,N-bis[(4-chlorophenyl)methyl]acetamide
CID 22660922
2,4-bis[benzyl-[(E,2R)-2-methyl-5-phenylpent-4-enyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 22872918

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 19048208) is 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is O=C(O)C1C(C(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2)C(C(=O)O)C1C(=O)N(Cc1ccccc1)Cc1ccc(Cl)cc1.
What is the InChIKey of 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is ZZWMLIOOHDSJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N2O6/c37-27-15-11-25(12-16-27)21-39(19-23-7-3-1-4-8-23)33(41)29-31(35(43)44)30(32(29)36(45)46)34(42)40(20-24-9-5-2-6-10-24)22-26-13-17-28(38)18-14-26/h1-18,29-32H,19-22H2,(H,43,44)(H,45,46).
What are the key properties of 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid?
2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 659.57 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[benzyl-[(4-chlorophenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 19048208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).