[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C21H22ClNO6 — CID 4987646

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C21H22ClNO6/c1-13-15(22)6-5-7-16(13)23-19(24)12-29-20(25)9-8-14-10-17(26-2)21(28-4)18(11-14)27-3/h5-11H,12H2,1-4H3,(H,23,24)
InChIKeyRGVSFBODEODHKE-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.87
Rot. Bonds8

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 4987646) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID4987646
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(OC)c1OC
InChIInChI=1S/C21H22ClNO6/c1-13-15(22)6-5-7-16(13)23-19(24)12-29-20(25)9-8-14-10-17(26-2)21(28-4)18(11-14)27-3/h5-11H,12H2,1-4H3,(H,23,24)
InChIKeyRGVSFBODEODHKE-UHFFFAOYSA-N
XLogP3.87
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.87
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-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 28597676
[2-(2-chloro-6-methylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 75539135
[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-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 4987646) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(OC)c1OC.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is RGVSFBODEODHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-13-15(22)6-5-7-16(13)23-19(24)12-29-20(25)9-8-14-10-17(26-2)21(28-4)18(11-14)27-3/h5-11H,12H2,1-4H3,(H,23,24).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 419.86 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4987646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).