5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid

C36H27NO9 — CID 67768198

IUPAC5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccccc2Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C36H27NO9/c38-33(28-19-30(35(41)42)31(36(43)44)20-29(28)34(39)40)37(21-23-15-17-27(18-16-23)45-25-10-3-1-4-11-25)22-24-9-7-8-14-32(24)46-26-12-5-2-6-13-26/h1-20H,21-22H2,(H,39,40)(H,41,42)(H,43,44)
InChIKeyQDXCKMBQGBHTFF-UHFFFAOYSA-N
MW617.61 g/mol
LogP7.21
Rot. Bonds12

About 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid

5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 67768198) has the molecular formula C36H27NO9 and a molecular weight of 617.61 g/mol. Its IUPAC name is 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
PubChem CID67768198
Molecular FormulaC36H27NO9
Molecular Weight617.61 g/mol
Exact Mass617.17
IUPAC Name5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccccc2Oc2ccccc2)cc1C(=O)O
InChIInChI=1S/C36H27NO9/c38-33(28-19-30(35(41)42)31(36(43)44)20-29(28)34(39)40)37(21-23-15-17-27(18-16-23)45-25-10-3-1-4-11-25)22-24-9-7-8-14-32(24)46-26-12-5-2-6-13-26/h1-20H,21-22H2,(H,39,40)(H,41,42)(H,43,44)
InChIKeyQDXCKMBQGBHTFF-UHFFFAOYSA-N
XLogP7.21
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-6-methoxybenzene-1,3-dicarboxylic acid
CID 67767390
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
5-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-2-(tetrazol-1-yl)benzoic acid
CID 67768200
4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821
N-benzyl-N-methyl-2-phenoxybenzamide
CID 3401624
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058

Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 67768198) is 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)Cc2ccccc2Oc2ccccc2)cc1C(=O)O.
What is the InChIKey of 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is QDXCKMBQGBHTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO9/c38-33(28-19-30(35(41)42)31(36(43)44)20-29(28)34(39)40)37(21-23-15-17-27(18-16-23)45-25-10-3-1-4-11-25)22-24-9-7-8-14-32(24)46-26-12-5-2-6-13-26/h1-20H,21-22H2,(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid?
5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 617.61 g/mol, XLogP of 7.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 67768198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).