[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate

C24H17ClN2O6 — CID 2885223

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H17ClN2O6/c25-19-10-6-16(7-11-19)14-21(26-23(29)18-4-2-1-3-5-18)24(30)33-15-22(28)17-8-12-20(13-9-17)27(31)32/h1-14H,15H2,(H,26,29)
InChIKeyBFCXRRSXOTYUIA-UHFFFAOYSA-N
MW464.86 g/mol
LogP4.45
Rot. Bonds8

About [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate

[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2885223) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2885223
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C24H17ClN2O6/c25-19-10-6-16(7-11-19)14-21(26-23(29)18-4-2-1-3-5-18)24(30)33-15-22(28)17-8-12-20(13-9-17)27(31)32/h1-14H,15H2,(H,26,29)
InChIKeyBFCXRRSXOTYUIA-UHFFFAOYSA-N
XLogP4.45
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]-4-nitrobenzamide
CID 7024748
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367
[2-(4-chlorophenyl)-2-oxoethyl] 2-[[2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 3827274
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
N-[(E)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 124657321
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057687
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
methyl 2-[(4-butoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 2909872
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787716
N-[3-[2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4307782

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate (CID 2885223) is [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate is O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is BFCXRRSXOTYUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O6/c25-19-10-6-16(7-11-19)14-21(26-23(29)18-4-2-1-3-5-18)24(30)33-15-22(28)17-8-12-20(13-9-17)27(31)32/h1-14H,15H2,(H,26,29).
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
[2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 464.86 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 2-benzamido-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2885223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).