butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate

C14H16F2O2 — CID 66733998

IUPACbutyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1cc(F)c(C)c(F)c1
InChIInChI=1S/C14H16F2O2/c1-3-4-7-18-14(17)6-5-11-8-12(15)10(2)13(16)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyCPTDJJXRQCASOL-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.63
Rot. Bonds5

About butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate

butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate (PubChem CID 66733998) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
PubChem CID66733998
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Namebutyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
SMILESCCCCOC(=O)C=Cc1cc(F)c(C)c(F)c1
InChIInChI=1S/C14H16F2O2/c1-3-4-7-18-14(17)6-5-11-8-12(15)10(2)13(16)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyCPTDJJXRQCASOL-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
butyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 176901661

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate?
The IUPAC name of butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate (CID 66733998) is butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate?
The canonical SMILES for butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate is CCCCOC(=O)C=Cc1cc(F)c(C)c(F)c1.
What is the InChIKey of butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate?
The InChIKey is CPTDJJXRQCASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-3-4-7-18-14(17)6-5-11-8-12(15)10(2)13(16)9-11/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate?
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 66733998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).