[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C18H15ClFNO4 — CID 16525508

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C18H15ClFNO4/c1-24-14-4-2-3-12(9-14)5-8-18(23)25-11-17(22)21-16-10-13(19)6-7-15(16)20/h2-10H,11H2,1H3,(H,21,22)/b8-5+
InChIKeyAEBCNJZJIXYZKW-VMPITWQZSA-N
MW363.77 g/mol
LogP3.68
Rot. Bonds6

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 16525508) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID16525508
Molecular FormulaC18H15ClFNO4
Molecular Weight363.77 g/mol
Exact Mass363.07
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1
InChIInChI=1S/C18H15ClFNO4/c1-24-14-4-2-3-12(9-14)5-8-18(23)25-11-17(22)21-16-10-13(19)6-7-15(16)20/h2-10H,11H2,1H3,(H,21,22)/b8-5+
InChIKeyAEBCNJZJIXYZKW-VMPITWQZSA-N
XLogP3.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 53.68
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-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605036
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 4591582
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
N-(5-chloro-2-fluorophenyl)-2-(3-methoxyphenoxy)acetamide
CID 112779285
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603947
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
[2-(3-methylanilino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823238
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794290
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7834140

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 16525508) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c1.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is AEBCNJZJIXYZKW-VMPITWQZSA-N. The full InChI is InChI=1S/C18H15ClFNO4/c1-24-14-4-2-3-12(9-14)5-8-18(23)25-11-17(22)21-16-10-13(19)6-7-15(16)20/h2-10H,11H2,1H3,(H,21,22)/b8-5+.
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 363.77 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16525508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).