[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate

C25H21Cl2NO4 — CID 4613514

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21Cl2NO4/c1-17-22(27)3-2-4-23(17)28-24(29)16-32-25(30)14-9-18-7-12-21(13-8-18)31-15-19-5-10-20(26)11-6-19/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyGMNNUSQSHLNOGR-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.08
Rot. Bonds8

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 4613514) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID4613514
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21Cl2NO4/c1-17-22(27)3-2-4-23(17)28-24(29)16-32-25(30)14-9-18-7-12-21(13-8-18)31-15-19-5-10-20(26)11-6-19/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyGMNNUSQSHLNOGR-UHFFFAOYSA-N
XLogP6.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.08
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] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4069353
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5058546
[2-(2-methoxyanilino)-2-oxoethyl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 3564860
(E)-N-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 51058015
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187358
[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] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4247600

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 4613514) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is Cc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is GMNNUSQSHLNOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c1-17-22(27)3-2-4-23(17)28-24(29)16-32-25(30)14-9-18-7-12-21(13-8-18)31-15-19-5-10-20(26)11-6-19/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 470.35 g/mol, XLogP of 6.08, 8 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] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 4613514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).