4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid

C30H25NO7 — CID 67767368

IUPAC4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
SMILESCOc1ccccc1CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C30H25NO7/c1-37-27-10-6-5-7-22(27)19-31(28(32)21-13-16-25(29(33)34)26(17-21)30(35)36)18-20-11-14-24(15-12-20)38-23-8-3-2-4-9-23/h2-17H,18-19H2,1H3,(H,33,34)(H,35,36)
InChIKeyNGRQPTNQEMLWNH-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.73
Rot. Bonds10

About 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid

4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid (PubChem CID 67767368) has the molecular formula C30H25NO7 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
PubChem CID67767368
Molecular FormulaC30H25NO7
Molecular Weight511.53 g/mol
Exact Mass511.16
IUPAC Name4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
SMILESCOc1ccccc1CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C30H25NO7/c1-37-27-10-6-5-7-22(27)19-31(28(32)21-13-16-25(29(33)34)26(17-21)30(35)36)18-20-11-14-24(15-12-20)38-23-8-3-2-4-9-23/h2-17H,18-19H2,1H3,(H,33,34)(H,35,36)
InChIKeyNGRQPTNQEMLWNH-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

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Related Compounds

5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768198
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
[2-hydroxy-5-[4-[[(3-methoxybenzoyl)-[(2-methoxyphenyl)methyl]amino]methyl]phenyl]phenyl] hydrogen carbonate
CID 67398871
5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid
CID 67768200
N-ethyl-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
CID 123310577
2-hydroxy-5-[(3-methoxy-4-methylphenyl)methyl-(4-phenoxybenzoyl)amino]benzoic acid
CID 118370961
N,N-dibenzyl-3-ethoxy-4-methoxybenzamide
CID 55334507
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
4-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 8891705
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid?
The IUPAC name of 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid (CID 67767368) is 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid is COc1ccccc1CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid?
The InChIKey is NGRQPTNQEMLWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7/c1-37-27-10-6-5-7-22(27)19-31(28(32)21-13-16-25(29(33)34)26(17-21)30(35)36)18-20-11-14-24(15-12-20)38-23-8-3-2-4-9-23/h2-17H,18-19H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid?
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic 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-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid is sourced from PubChem (CID 67767368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).