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

C25H21Cl2NO4 — CID 4069353

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)cc2)cc1Cl
InChIInChI=1S/C25H21Cl2NO4/c1-17-2-10-21(14-23(17)27)28-24(29)16-32-25(30)13-7-18-5-11-22(12-6-18)31-15-19-3-8-20(26)9-4-19/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyUOSISCPASYVMCI-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.08
Rot. Bonds8

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 4069353) has the molecular formula C25H21Cl2NO4 and a molecular weight of 470.35 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID4069353
Molecular FormulaC25H21Cl2NO4
Molecular Weight470.35 g/mol
Exact Mass469.08
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)cc2)cc1Cl
InChIInChI=1S/C25H21Cl2NO4/c1-17-2-10-21(14-23(17)27)28-24(29)16-32-25(30)13-7-18-5-11-22(12-6-18)31-15-19-3-8-20(26)9-4-19/h2-14H,15-16H2,1H3,(H,28,29)
InChIKeyUOSISCPASYVMCI-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-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4613514
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953261
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018627
[2-(3-chloroanilino)-2-oxoethyl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4247600
2-[4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126272760
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187358
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2399238
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 4069353) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is Cc1ccc(NC(=O)COC(=O)C=Cc2ccc(OCc3ccc(Cl)cc3)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is UOSISCPASYVMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO4/c1-17-2-10-21(14-23(17)27)28-24(29)16-32-25(30)13-7-18-5-11-22(12-6-18)31-15-19-3-8-20(26)9-4-19/h2-14H,15-16H2,1H3,(H,28,29).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
[2-(3-chloro-4-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-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 4069353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).