3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate

C24H19N2O5- — CID 2270198

IUPAC3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C24H20N2O5/c1-31-21-13-6-5-12-19(21)22(27)26-20(14-16-8-3-2-4-9-16)23(28)25-18-11-7-10-17(15-18)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-14+
InChIKeyNVVGDKYJERSVKV-XSFVSMFZSA-M
MW415.43 g/mol
LogP2.47
Rot. Bonds7

About 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate

3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 2270198) has the molecular formula C24H19N2O5- and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID2270198
Molecular FormulaC24H19N2O5-
Molecular Weight415.43 g/mol
Exact Mass415.13
IUPAC Name3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C24H20N2O5/c1-31-21-13-6-5-12-19(21)22(27)26-20(14-16-8-3-2-4-9-16)23(28)25-18-11-7-10-17(15-18)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-14+
InChIKeyNVVGDKYJERSVKV-XSFVSMFZSA-M
XLogP2.47
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(4-fluorophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2269758
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2269702
N-[3-(3-acetylanilino)-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1118396
N-[(Z)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301636
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
N-[(Z)-3-(3-bromoanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2056331
N-[(Z)-3-[4-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193502
2-methoxy-N-[(E)-3-(4-methoxyanilino)-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5341778
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate (CID 2270198) is 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate is COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is NVVGDKYJERSVKV-XSFVSMFZSA-M. The full InChI is InChI=1S/C24H20N2O5/c1-31-21-13-6-5-12-19(21)22(27)26-20(14-16-8-3-2-4-9-16)23(28)25-18-11-7-10-17(15-18)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-14+.
What are the key properties of 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 415.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).