[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate

C20H15ClN2O7 — CID 19172331

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H15ClN2O7/c1-3-29-19(24)13(11-22)8-12-4-7-17(18(9-12)28-2)30-20(25)15-6-5-14(21)10-16(15)23(26)27/h4-10H,3H2,1-2H3/b13-8+
InChIKeyHKWKKIHWKFOWNJ-MDWZMJQESA-N
MW430.80 g/mol
LogP3.95
Rot. Bonds7

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate (PubChem CID 19172331) has the molecular formula C20H15ClN2O7 and a molecular weight of 430.80 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate
PubChem CID19172331
Molecular FormulaC20H15ClN2O7
Molecular Weight430.80 g/mol
Exact Mass430.06
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C20H15ClN2O7/c1-3-29-19(24)13(11-22)8-12-4-7-17(18(9-12)28-2)30-20(25)15-6-5-14(21)10-16(15)23(26)27/h4-10H,3H2,1-2H3/b13-8+
InChIKeyHKWKKIHWKFOWNJ-MDWZMJQESA-N
XLogP3.95
TPSA128.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 1193379
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,4-dimethoxybenzoate
CID 2792257
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-tert-butylbenzoate
CID 1184617
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19172210
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-methyl-4-nitrobenzoate
CID 19181897
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-phenylbenzoate
CID 19172327
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
ethyl (E)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19172336
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate (CID 19172331) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate?
The InChIKey is HKWKKIHWKFOWNJ-MDWZMJQESA-N. The full InChI is InChI=1S/C20H15ClN2O7/c1-3-29-19(24)13(11-22)8-12-4-7-17(18(9-12)28-2)30-20(25)15-6-5-14(21)10-16(15)23(26)27/h4-10H,3H2,1-2H3/b13-8+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate has a molecular weight of 430.80 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 19172331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).