[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate

C24H18Cl3NO4 — CID 4247600

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C24H18Cl3NO4/c25-17-3-1-4-18(13-17)28-23(29)15-32-24(30)12-9-16-7-10-19(11-8-16)31-14-20-21(26)5-2-6-22(20)27/h1-13H,14-15H2,(H,28,29)
InChIKeyWMHTWFDGHNWNDR-UHFFFAOYSA-N
MW490.77 g/mol
LogP6.42
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate

[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 4247600) has the molecular formula C24H18Cl3NO4 and a molecular weight of 490.77 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID4247600
Molecular FormulaC24H18Cl3NO4
Molecular Weight490.77 g/mol
Exact Mass489.03
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C24H18Cl3NO4/c25-17-3-1-4-18(13-17)28-23(29)15-32-24(30)12-9-16-7-10-19(11-8-16)31-14-20-21(26)5-2-6-22(20)27/h1-13H,14-15H2,(H,28,29)
InChIKeyWMHTWFDGHNWNDR-UHFFFAOYSA-N
XLogP6.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[2-(2-ethylanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 5058546
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
methyl (E)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245057
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18207237
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4069353
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1194598
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[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-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 4247600) is [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate is O=C(COC(=O)C=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is WMHTWFDGHNWNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3NO4/c25-17-3-1-4-18(13-17)28-23(29)15-32-24(30)12-9-16-7-10-19(11-8-16)31-14-20-21(26)5-2-6-22(20)27/h1-13H,14-15H2,(H,28,29).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 490.77 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 4247600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).