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

C21H22ClNO6 — CID 7254443

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(OC)c2)cc(Cl)c1OC
InChIInChI=1S/C21H22ClNO6/c1-4-28-18-11-14(10-17(22)21(18)27-3)8-9-20(25)29-13-19(24)23-15-6-5-7-16(12-15)26-2/h5-12H,4,13H2,1-3H3,(H,23,24)/b9-8+
InChIKeyMHTGPOOHGBZVPE-CMDGGOBGSA-N
MW419.86 g/mol
LogP3.95
Rot. Bonds9

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

[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 7254443) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID7254443
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(OC)c2)cc(Cl)c1OC
InChIInChI=1S/C21H22ClNO6/c1-4-28-18-11-14(10-17(22)21(18)27-3)8-9-20(25)29-13-19(24)23-15-6-5-7-16(12-15)26-2/h5-12H,4,13H2,1-3H3,(H,23,24)/b9-8+
InChIKeyMHTGPOOHGBZVPE-CMDGGOBGSA-N
XLogP3.95
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146129
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757671
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 41146362
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683995
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654166

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 7254443) is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(OC)c2)cc(Cl)c1OC.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is MHTGPOOHGBZVPE-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-4-28-18-11-14(10-17(22)21(18)27-3)8-9-20(25)29-13-19(24)23-15-6-5-7-16(12-15)26-2/h5-12H,4,13H2,1-3H3,(H,23,24)/b9-8+.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 419.86 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7254443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).