[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C19H17ClN2O7 — CID 29142984

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17ClN2O7/c1-27-14-6-3-12(17(10-14)28-2)4-8-19(24)29-11-18(23)21-15-7-5-13(20)9-16(15)22(25)26/h3-10H,11H2,1-2H3,(H,21,23)/b8-4+
InChIKeyUGMAZYNFDSRPRT-XBXARRHUSA-N
MW420.81 g/mol
LogP3.46
Rot. Bonds8

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 29142984) has the molecular formula C19H17ClN2O7 and a molecular weight of 420.81 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID29142984
Molecular FormulaC19H17ClN2O7
Molecular Weight420.81 g/mol
Exact Mass420.07
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17ClN2O7/c1-27-14-6-3-12(17(10-14)28-2)4-8-19(24)29-11-18(23)21-15-7-5-13(20)9-16(15)22(25)26/h3-10H,11H2,1-2H3,(H,21,23)/b8-4+
InChIKeyUGMAZYNFDSRPRT-XBXARRHUSA-N
XLogP3.46
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605036
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7850318
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485682
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794290
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4304363
[2-(3-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2348328
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
2-(4-chloro-2-nitrophenoxy)-N-(2,4-dimethoxyphenyl)acetamide
CID 31728423
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2613632

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 29142984) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is UGMAZYNFDSRPRT-XBXARRHUSA-N. The full InChI is InChI=1S/C19H17ClN2O7/c1-27-14-6-3-12(17(10-14)28-2)4-8-19(24)29-11-18(23)21-15-7-5-13(20)9-16(15)22(25)26/h3-10H,11H2,1-2H3,(H,21,23)/b8-4+.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 420.81 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 29142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).