[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H15ClN2O7 — CID 2388527

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C18H15ClN2O7/c1-27-16-8-11(2-6-15(16)22)3-7-18(24)28-10-17(23)20-12-4-5-13(19)14(9-12)21(25)26/h2-9,22H,10H2,1H3,(H,20,23)/b7-3+
InChIKeyTUIHYYLCFLVQMZ-XVNBXDOJSA-N
MW406.78 g/mol
LogP3.16
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2388527) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2388527
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C18H15ClN2O7/c1-27-16-8-11(2-6-15(16)22)3-7-18(24)28-10-17(23)20-12-4-5-13(19)14(9-12)21(25)26/h2-9,22H,10H2,1H3,(H,20,23)/b7-3+
InChIKeyTUIHYYLCFLVQMZ-XVNBXDOJSA-N
XLogP3.16
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
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'}

Analyze [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41357847
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2413044
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486343
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4540243
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142782
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356834
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663420
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41356244
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146362

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2388527) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is TUIHYYLCFLVQMZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C18H15ClN2O7/c1-27-16-8-11(2-6-15(16)22)3-7-18(24)28-10-17(23)20-12-4-5-13(19)14(9-12)21(25)26/h2-9,22H,10H2,1H3,(H,20,23)/b7-3+.
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 406.78 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2388527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).