4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid

C30H25NO7 — CID 67767390

IUPAC4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
SMILESCOc1cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C30H25NO7/c1-37-27-17-24(25(29(33)34)16-26(27)30(35)36)28(32)31(18-20-8-4-2-5-9-20)19-21-12-14-23(15-13-21)38-22-10-6-3-7-11-22/h2-17H,18-19H2,1H3,(H,33,34)(H,35,36)
InChIKeyFOOHRFRKYBYPBN-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.73
Rot. Bonds10

About 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid

4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid (PubChem CID 67767390) has the molecular formula C30H25NO7 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
PubChem CID67767390
Molecular FormulaC30H25NO7
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC Name4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
SMILESCOc1cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C30H25NO7/c1-37-27-17-24(25(29(33)34)16-26(27)30(35)36)28(32)31(18-20-8-4-2-5-9-20)19-21-12-14-23(15-13-21)38-22-10-6-3-7-11-22/h2-17H,18-19H2,1H3,(H,33,34)(H,35,36)
InChIKeyFOOHRFRKYBYPBN-UHFFFAOYSA-N
XLogP5.73
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768198
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768087
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67767323
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363
2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
CID 118370961
5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid
CID 67768200
1-benzyl-3-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 47053425
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
2-[2-[benzyl-[(4-ethoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methoxybenzoic acid
CID 110076846

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid (CID 67767390) is 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid is COc1cc(C(=O)N(Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid?
The InChIKey is FOOHRFRKYBYPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7/c1-37-27-17-24(25(29(33)34)16-26(27)30(35)36)28(32)31(18-20-8-4-2-5-9-20)19-21-12-14-23(15-13-21)38-22-10-6-3-7-11-22/h2-17H,18-19H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid?
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 67767390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).