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

C25H22ClNO4 — CID 1193087

IUPAC[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO4/c1-18-2-11-22(12-3-18)27-24(28)17-31-25(29)15-8-19-6-13-23(14-7-19)30-16-20-4-9-21(26)10-5-20/h2-15H,16-17H2,1H3,(H,27,28)/b15-8+
InChIKeyDOXXQXLBFPSYMD-OVCLIPMQSA-N
MW435.91 g/mol
LogP5.42
Rot. Bonds8

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

[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 1193087) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID1193087
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C25H22ClNO4/c1-18-2-11-22(12-3-18)27-24(28)17-31-25(29)15-8-19-6-13-23(14-7-19)30-16-20-4-9-21(26)10-5-20/h2-15H,16-17H2,1H3,(H,27,28)/b15-8+
InChIKeyDOXXQXLBFPSYMD-OVCLIPMQSA-N
XLogP5.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate with MolForge

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4069353
[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] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4613514
[2-(4-ethylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953242
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187349
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
(2-anilino-2-oxoethyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2343081
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868050
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187346
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4554872

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate (CID 1193087) is [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is DOXXQXLBFPSYMD-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-18-2-11-22(12-3-18)27-24(28)17-31-25(29)15-8-19-6-13-23(14-7-19)30-16-20-4-9-21(26)10-5-20/h2-15H,16-17H2,1H3,(H,27,28)/b15-8+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 435.91 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 1193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).