[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate

C25H19N3O6 — CID 3134539

IUPAC[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)cc1
InChIInChI=1S/C25H19N3O6/c1-16-13-20(28(31)32)7-12-23(16)27-24(29)19(15-26)14-17-3-8-22(9-4-17)34-25(30)18-5-10-21(33-2)11-6-18/h3-14H,1-2H3,(H,27,29)
InChIKeyOKHHCCFIMHYBLV-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.68
Rot. Bonds7

About [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate

[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 3134539) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
PubChem CID3134539
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)cc1
InChIInChI=1S/C25H19N3O6/c1-16-13-20(28(31)32)7-12-23(16)27-24(29)19(15-26)14-17-3-8-22(9-4-17)34-25(30)18-5-10-21(33-2)11-6-18/h3-14H,1-2H3,(H,27,29)
InChIKeyOKHHCCFIMHYBLV-UHFFFAOYSA-N
XLogP4.68
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4279559
[4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate
CID 6048029
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19175023
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate
CID 3134513
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 3134697

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate (CID 3134539) is [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2)cc1.
What is the InChIKey of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
The InChIKey is OKHHCCFIMHYBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-16-13-20(28(31)32)7-12-23(16)27-24(29)19(15-26)14-17-3-8-22(9-4-17)34-25(30)18-5-10-21(33-2)11-6-18/h3-14H,1-2H3,(H,27,29).
What are the key properties of [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate?
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 457.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3134539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).