methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C25H21ClN2O5 — CID 1367571

IUPACmethyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C25H21ClN2O5/c1-32-19-12-10-16(11-13-19)14-22(28-23(29)20-8-3-4-9-21(20)26)24(30)27-18-7-5-6-17(15-18)25(31)33-2/h3-15H,1-2H3,(H,27,30)(H,28,29)/b22-14+
InChIKeyLOHAFLKEUTVSKO-HYARGMPZSA-N
MW464.91 g/mol
LogP4.54
Rot. Bonds7

About methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1367571) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID1367571
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Namemethyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C25H21ClN2O5/c1-32-19-12-10-16(11-13-19)14-22(28-23(29)20-8-3-4-9-21(20)26)24(30)27-18-7-5-6-17(15-18)25(31)33-2/h3-15H,1-2H3,(H,27,30)(H,28,29)/b22-14+
InChIKeyLOHAFLKEUTVSKO-HYARGMPZSA-N
XLogP4.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.54
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

methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
2-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938
3-[[(Z)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1367341
methyl 4-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 98446664
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 2878599
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 1367571) is methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is LOHAFLKEUTVSKO-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-32-19-12-10-16(11-13-19)14-22(28-23(29)20-8-3-4-9-21(20)26)24(30)27-18-7-5-6-17(15-18)25(31)33-2/h3-15H,1-2H3,(H,27,30)(H,28,29)/b22-14+.
What are the key properties of methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 464.91 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1367571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).