[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C21H21ClN2O7 — CID 41146362

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc(Cl)c1OC
InChIInChI=1S/C21H21ClN2O7/c1-4-30-18-10-14(9-16(22)21(18)29-3)6-8-20(26)31-12-19(25)23-15-7-5-13(2)17(11-15)24(27)28/h5-11H,4,12H2,1-3H3,(H,23,25)/b8-6+
InChIKeyHQBNFVXFRVAETN-SOFGYWHQSA-N
MW448.86 g/mol
LogP4.16
Rot. Bonds9

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 41146362) has the molecular formula C21H21ClN2O7 and a molecular weight of 448.86 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID41146362
Molecular FormulaC21H21ClN2O7
Molecular Weight448.86 g/mol
Exact Mass448.10
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc(Cl)c1OC
InChIInChI=1S/C21H21ClN2O7/c1-4-30-18-10-14(9-16(22)21(18)29-3)6-8-20(26)31-12-19(25)23-15-7-5-13(2)17(11-15)24(27)28/h5-11H,4,12H2,1-3H3,(H,23,25)/b8-6+
InChIKeyHQBNFVXFRVAETN-SOFGYWHQSA-N
XLogP4.16
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.16
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-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683995
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 18287617
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 29460675
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146129
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2388527
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967640

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 41146362) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc(Cl)c1OC.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is HQBNFVXFRVAETN-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H21ClN2O7/c1-4-30-18-10-14(9-16(22)21(18)29-3)6-8-20(26)31-12-19(25)23-15-7-5-13(2)17(11-15)24(27)28/h5-11H,4,12H2,1-3H3,(H,23,25)/b8-6+.
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 448.86 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 41146362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).