[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate

C21H18ClN3O6 — CID 19182157

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C21H18ClN3O6/c1-3-8-24-20(26)15(12-23)9-13-4-7-18(19(10-13)30-2)31-21(27)14-5-6-16(22)17(11-14)25(28)29/h4-7,9-11H,3,8H2,1-2H3,(H,24,26)/b15-9+
InChIKeyLSYCEUPMPJZUSQ-OQLLNIDSSA-N
MW443.84 g/mol
LogP3.91
Rot. Bonds8

About [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate (PubChem CID 19182157) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
PubChem CID19182157
Molecular FormulaC21H18ClN3O6
Molecular Weight443.84 g/mol
Exact Mass443.09
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C21H18ClN3O6/c1-3-8-24-20(26)15(12-23)9-13-4-7-18(19(10-13)30-2)31-21(27)14-5-6-16(22)17(11-14)25(28)29/h4-7,9-11H,3,8H2,1-2H3,(H,24,26)/b15-9+
InChIKeyLSYCEUPMPJZUSQ-OQLLNIDSSA-N
XLogP3.91
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 53.91
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-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 5051965
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 19181897
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 19182152
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate (CID 19182157) is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate is CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate?
The InChIKey is LSYCEUPMPJZUSQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-3-8-24-20(26)15(12-23)9-13-4-7-18(19(10-13)30-2)31-21(27)14-5-6-16(22)17(11-14)25(28)29/h4-7,9-11H,3,8H2,1-2H3,(H,24,26)/b15-9+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate?
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate has a molecular weight of 443.84 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 19182157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).