2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid

C24H20N2O5 — CID 9321006

IUPAC2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
SMILESCOc1ccccc1/C=C/C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H20N2O5/c1-31-21-12-5-2-7-16(21)13-14-22(27)25-18-9-6-8-17(15-18)23(28)26-20-11-4-3-10-19(20)24(29)30/h2-15H,1H3,(H,25,27)(H,26,28)(H,29,30)/b14-13+
InChIKeyGOTQNNHQNZDWHW-BUHFOSPRSA-N
MW416.43 g/mol
LogP4.30
Rot. Bonds7

About 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid

2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid (PubChem CID 9321006) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
PubChem CID9321006
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid
SMILESCOc1ccccc1/C=C/C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H20N2O5/c1-31-21-12-5-2-7-16(21)13-14-22(27)25-18-9-6-8-17(15-18)23(28)26-20-11-4-3-10-19(20)24(29)30/h2-15H,1H3,(H,25,27)(H,26,28)(H,29,30)/b14-13+
InChIKeyGOTQNNHQNZDWHW-BUHFOSPRSA-N
XLogP4.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 17341336
5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-2-methylbenzoic acid
CID 17297353
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842
[3-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928132
N-(2,3-dimethylphenyl)-2-[[(Z)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 9321403
2-[[3-[(2-ethoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 2204072
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
(E)-N-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 9096903
2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]benzoic acid
CID 1321809
2-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1-phenylethyl)benzamide
CID 4935071
3-anilino-N-(2-methoxyphenyl)benzamide
CID 3501279
(E)-N-(4-iodophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 1308180

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid (CID 9321006) is 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid is COc1ccccc1/C=C/C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
The InChIKey is GOTQNNHQNZDWHW-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-31-21-12-5-2-7-16(21)13-14-22(27)25-18-9-6-8-17(15-18)23(28)26-20-11-4-3-10-19(20)24(29)30/h2-15H,1H3,(H,25,27)(H,26,28)(H,29,30)/b14-13+.
What are the key properties of 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid?
2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid has a molecular weight of 416.43 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 9321006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).