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

C19H18ClNO4 — CID 1191652

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H18ClNO4/c1-13-16(20)4-3-5-17(13)21-18(22)12-25-19(23)11-8-14-6-9-15(24-2)10-7-14/h3-11H,12H2,1-2H3,(H,21,22)/b11-8+
InChIKeyIWXJCHODPNLIPU-DHZHZOJOSA-N
MW359.81 g/mol
LogP3.85
Rot. Bonds6

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 1191652) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID1191652
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C19H18ClNO4/c1-13-16(20)4-3-5-17(13)21-18(22)12-25-19(23)11-8-14-6-9-15(24-2)10-7-14/h3-11H,12H2,1-2H3,(H,21,22)/b11-8+
InChIKeyIWXJCHODPNLIPU-DHZHZOJOSA-N
XLogP3.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4613514
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556272
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 28597676
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861492
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861391

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 1191652) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is IWXJCHODPNLIPU-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-13-16(20)4-3-5-17(13)21-18(22)12-25-19(23)11-8-14-6-9-15(24-2)10-7-14/h3-11H,12H2,1-2H3,(H,21,22)/b11-8+.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 359.81 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 1191652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).