[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

C24H19NO7 — CID 6124253

IUPAC[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H19NO7/c1-30-20-12-14-23(31-2)21(15-20)22(26)13-5-16-3-10-19(11-4-16)32-24(27)17-6-8-18(9-7-17)25(28)29/h3-15H,1-2H3/b13-5+
InChIKeyVWYGCLMGVCPBNY-WLRTZDKTSA-N
MW433.42 g/mol
LogP4.73
Rot. Bonds8

About [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate

[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (PubChem CID 6124253) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
PubChem CID6124253
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Name[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C24H19NO7/c1-30-20-12-14-23(31-2)21(15-20)22(26)13-5-16-3-10-19(11-4-16)32-24(27)17-6-8-18(9-7-17)25(28)29/h3-15H,1-2H3/b13-5+
InChIKeyVWYGCLMGVCPBNY-WLRTZDKTSA-N
XLogP4.73
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methylphenyl] 4-nitrobenzoate
CID 4010120
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-bromobenzoate
CID 6125805
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 67994643
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751
(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 9030348

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate (CID 6124253) is [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
The InChIKey is VWYGCLMGVCPBNY-WLRTZDKTSA-N. The full InChI is InChI=1S/C24H19NO7/c1-30-20-12-14-23(31-2)21(15-20)22(26)13-5-16-3-10-19(11-4-16)32-24(27)17-6-8-18(9-7-17)25(28)29/h3-15H,1-2H3/b13-5+.
What are the key properties of [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate?
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate has a molecular weight of 433.42 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6124253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).