[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

C25H19N3O6 — CID 4279559

IUPAC[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H19N3O6/c1-16-3-7-18(8-4-16)25(30)34-21-10-5-17(6-11-21)13-19(15-26)24(29)27-22-12-9-20(28(31)32)14-23(22)33-2/h3-14H,1-2H3,(H,27,29)
InChIKeyYKEGGKFVCAAHRG-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.68
Rot. Bonds7

About [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 4279559) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID4279559
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H19N3O6/c1-16-3-7-18(8-4-16)25(30)34-21-10-5-17(6-11-21)13-19(15-26)24(29)27-22-12-9-20(28(31)32)14-23(22)33-2/h3-14H,1-2H3,(H,27,29)
InChIKeyYKEGGKFVCAAHRG-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-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
CID 17255180
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate
CID 6048029
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 4279559) is [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1ccc(OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is YKEGGKFVCAAHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-16-3-7-18(8-4-16)25(30)34-21-10-5-17(6-11-21)13-19(15-26)24(29)27-22-12-9-20(28(31)32)14-23(22)33-2/h3-14H,1-2H3,(H,27,29).
What are the key properties of [4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate 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-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4279559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).