5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid

C32H25NO8 — CID 67767323

IUPAC5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(CC=Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C32H25NO8/c34-29(25-18-27(31(37)38)28(32(39)40)19-26(25)30(35)36)33(17-7-10-21-8-3-1-4-9-21)20-22-13-15-24(16-14-22)41-23-11-5-2-6-12-23/h1-16,18-19H,17,20H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyHTEYQLNLHYOUBE-UHFFFAOYSA-N
MW551.55 g/mol
LogP5.93
Rot. Bonds11

About 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid

5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 67767323) has the molecular formula C32H25NO8 and a molecular weight of 551.55 g/mol. Its IUPAC name is 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
PubChem CID67767323
Molecular FormulaC32H25NO8
Molecular Weight551.55 g/mol
Exact Mass551.16
IUPAC Name5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)N(CC=Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1C(=O)O
InChIInChI=1S/C32H25NO8/c34-29(25-18-27(31(37)38)28(32(39)40)19-26(25)30(35)36)33(17-7-10-21-8-3-1-4-9-21)20-22-13-15-24(16-14-22)41-23-11-5-2-6-12-23/h1-16,18-19H,17,20H2,(H,35,36)(H,37,38)(H,39,40)
InChIKeyHTEYQLNLHYOUBE-UHFFFAOYSA-N
XLogP5.93
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 55.93
H-Bond Donors ≤ 53
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
5-[benzyl-[(3-chloro-4-phenoxyphenyl)methyl]carbamoyl]benzene-1,2,4-tricarboxylic acid
CID 67768087
N,N-bis[(E)-3-phenylprop-2-enyl]benzamide
CID 139601549
4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid
CID 174790995
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
4-[(2-methoxyphenyl)methyl-[(4-phenoxyphenyl)methyl]carbamoyl]phthalic acid
CID 67767368
4-[[benzoyl-[2-[4-(3-methoxyphenoxy)phenyl]ethenyl]amino]methyl]benzoic acid
CID 174790986
2-[formyl-[(4-phenoxyphenyl)methyl]amino]terephthalic acid
CID 57028567
2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 11433372
4-[(E)-2-benzyl-3-(4-phenoxyphenyl)prop-1-enyl]phthalic acid
CID 67767796
5-[benzyl-(4-phenoxybenzoyl)amino]-2-hydroxybenzoic acid
CID 74221821

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 67767323) is 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(CC=Cc2ccccc2)Cc2ccc(Oc3ccccc3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is HTEYQLNLHYOUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO8/c34-29(25-18-27(31(37)38)28(32(39)40)19-26(25)30(35)36)33(17-7-10-21-8-3-1-4-9-21)20-22-13-15-24(16-14-22)41-23-11-5-2-6-12-23/h1-16,18-19H,17,20H2,(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid?
5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 551.55 g/mol, XLogP of 5.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenoxyphenyl)methyl-(3-phenylprop-2-enyl)carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 67767323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).