[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate

C23H16ClNO6 — CID 4711343

IUPAC[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=CC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClNO6/c1-30-22-14-15(2-12-20(26)16-4-8-18(24)9-5-16)3-13-21(22)31-23(27)17-6-10-19(11-7-17)25(28)29/h2-14H,1H3
InChIKeySLOKSQVDOOWFQA-UHFFFAOYSA-N
MW437.84 g/mol
LogP5.37
Rot. Bonds7

About [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 4711343) has the molecular formula C23H16ClNO6 and a molecular weight of 437.84 g/mol. Its IUPAC name is [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID4711343
Molecular FormulaC23H16ClNO6
Molecular Weight437.84 g/mol
Exact Mass437.07
IUPAC Name[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(C=CC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H16ClNO6/c1-30-22-14-15(2-12-20(26)16-4-8-18(24)9-5-16)3-13-21(22)31-23(27)17-6-10-19(11-7-17)25(28)29/h2-14H,1H3
InChIKeySLOKSQVDOOWFQA-UHFFFAOYSA-N
XLogP5.37
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.84
LogP ≤ 55.37
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
(E)-1-(4-bromophenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19541336
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
(E)-1-(4-chlorophenyl)-3-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19551288

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 4711343) is [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=CC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is SLOKSQVDOOWFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO6/c1-30-22-14-15(2-12-20(26)16-4-8-18(24)9-5-16)3-13-21(22)31-23(27)17-6-10-19(11-7-17)25(28)29/h2-14H,1H3.
What are the key properties of [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 437.84 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 4711343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).