methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate

C16H12F2O2 — CID 77236379

IUPACmethyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H12F2O2/c1-20-16(19)7-4-11-2-5-12(6-3-11)13-8-14(17)10-15(18)9-13/h2-10H,1H3
InChIKeyBNXCHYPPIGHTHD-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.82
Rot. Bonds3

About methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate

methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate (PubChem CID 77236379) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
PubChem CID77236379
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Namemethyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H12F2O2/c1-20-16(19)7-4-11-2-5-12(6-3-11)13-8-14(17)10-15(18)9-13/h2-10H,1H3
InChIKeyBNXCHYPPIGHTHD-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
methyl (2Z,4E)-5-(4-fluorophenyl)penta-2,4-dienoate
CID 115024471
methyl 3-(4-amino-3-fluorophenyl)prop-2-enoate
CID 169478768
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate (CID 77236379) is methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate?
The InChIKey is BNXCHYPPIGHTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2/c1-20-16(19)7-4-11-2-5-12(6-3-11)13-8-14(17)10-15(18)9-13/h2-10H,1H3.
What are the key properties of methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate?
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate has a molecular weight of 274.27 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 77236379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).