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

C24H17ClN2O6 — CID 6509469

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccc(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)/b21-14-
InChIKeyBFCXRRSXOTYUIA-STZFKDTASA-N
MW464.86 g/mol
LogP4.45
Rot. Bonds8

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

[2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 6509469) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
PubChem CID6509469
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccc(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)/b21-14-
InChIKeyBFCXRRSXOTYUIA-STZFKDTASA-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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate (CID 6509469) is [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate is O=C(OCC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is BFCXRRSXOTYUIA-STZFKDTASA-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)/b21-14-.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate?
[2-(4-nitrophenyl)-2-oxoethyl] (Z)-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] (Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 6509469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).