(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one

C19H18F2O2 — CID 89063547

IUPAC(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
SMILESCCCCOc1cccc(/C=C/C(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C19H18F2O2/c1-2-3-11-23-16-6-4-5-14(12-16)7-10-19(22)17-13-15(20)8-9-18(17)21/h4-10,12-13H,2-3,11H2,1H3/b10-7+
InChIKeyRZTMTPLRNHLZBD-JXMROGBWSA-N
MW316.35 g/mol
LogP5.04
Rot. Bonds7

About (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one

(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one (PubChem CID 89063547) has the molecular formula C19H18F2O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
PubChem CID89063547
Molecular FormulaC19H18F2O2
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one
SMILESCCCCOc1cccc(/C=C/C(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C19H18F2O2/c1-2-3-11-23-16-6-4-5-14(12-16)7-10-19(22)17-13-15(20)8-9-18(17)21/h4-10,12-13H,2-3,11H2,1H3/b10-7+
InChIKeyRZTMTPLRNHLZBD-JXMROGBWSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.35
LogP ≤ 55.04
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'}

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Related Compounds

(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
(E)-3-(3-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78889146
(E)-3-(3-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369361
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
1-(2-fluoro-5-propoxyphenyl)ethanone
CID 83988784
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-(3-propoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67829039
(E)-3-(3-nonoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 19824748

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one (CID 89063547) is (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one is CCCCOc1cccc(/C=C/C(=O)c2cc(F)ccc2F)c1.
What is the InChIKey of (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
The InChIKey is RZTMTPLRNHLZBD-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18F2O2/c1-2-3-11-23-16-6-4-5-14(12-16)7-10-19(22)17-13-15(20)8-9-18(17)21/h4-10,12-13H,2-3,11H2,1H3/b10-7+.
What are the key properties of (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one?
(E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 316.35 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-butoxyphenyl)-1-(2,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 89063547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).