butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate

C15H17F2NO3 — CID 135014532

IUPACbutyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)c(F)cc1NC(C)=O
InChIInChI=1S/C15H17F2NO3/c1-3-4-7-21-15(20)6-5-11-8-12(16)13(17)9-14(11)18-10(2)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b6-5+
InChIKeyASEMMIPHNBGJEE-AATRIKPKSA-N
MW297.30 g/mol
LogP3.28
Rot. Bonds6

About butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate

butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate (PubChem CID 135014532) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate
PubChem CID135014532
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Namebutyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cc(F)c(F)cc1NC(C)=O
InChIInChI=1S/C15H17F2NO3/c1-3-4-7-21-15(20)6-5-11-8-12(16)13(17)9-14(11)18-10(2)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b6-5+
InChIKeyASEMMIPHNBGJEE-AATRIKPKSA-N
XLogP3.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-(2-methylphenyl)-6-oxopyran-3-carboxamide
CID 917461
Ethyl 2-oxo-1,2-dihydroquinoline-3-carboxylate
CID 589276
[2-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
(6-methyl-2-oxo-1H-quinolin-3-yl)methyl acetate
CID 664543
4-Oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 676337
2-Butenoic acid, 4-oxo-4-(phenylamino)-, methyl ester
CID 5368832
Ethyl 3-(4-fluoroanilino)crotonate
CID 5708448
Methyl4-oxo-4-[3-(trifluoromethyl)anilino]-2-butenoate
CID 851916
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347750
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate (CID 135014532) is butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate is CCCCOC(=O)/C=C/c1cc(F)c(F)cc1NC(C)=O.
What is the InChIKey of butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate?
The InChIKey is ASEMMIPHNBGJEE-AATRIKPKSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-3-4-7-21-15(20)6-5-11-8-12(16)13(17)9-14(11)18-10(2)19/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)/b6-5+.
What are the key properties of butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate?
butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate has a molecular weight of 297.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2-acetamido-4,5-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 135014532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).