(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one

C14H16F2O2 — CID 19542948

IUPAC(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H16F2O2/c1-2-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(15)16/h5-10,14H,2-4H2,1H3/b6-5+
InChIKeyCNIWBVCZTVEIMG-AATRIKPKSA-N
MW254.28 g/mol
LogP4.22
Rot. Bonds7

About (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one

(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one (PubChem CID 19542948) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
PubChem CID19542948
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one
SMILESCCCC/C=C/C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H16F2O2/c1-2-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(15)16/h5-10,14H,2-4H2,1H3/b6-5+
InChIKeyCNIWBVCZTVEIMG-AATRIKPKSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 54.22
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)-1-(4-pyrrol-1-ylphenyl)hept-2-en-1-one
CID 19559153
(E)-1-(4-bromophenyl)dec-2-en-1-one
CID 122377174
(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19542916
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
3-(azepan-1-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 4775984
(E)-6,6-dihydroxy-1-(4-methoxyphenyl)hex-2-en-1-one
CID 141330437
(E)-1-[4-(difluoromethoxy)phenyl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6313161
[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
CID 152641158
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542952
butyl 2-[4-(difluoromethoxy)phenyl]acetate
CID 113221190

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one?
The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one (CID 19542948) is (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one?
The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one is CCCC/C=C/C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one?
The InChIKey is CNIWBVCZTVEIMG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-2-3-4-5-6-13(17)11-7-9-12(10-8-11)18-14(15)16/h5-10,14H,2-4H2,1H3/b6-5+.
What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one?
(E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one has a molecular weight of 254.28 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(difluoromethoxy)phenyl]hept-2-en-1-one is sourced from PubChem (CID 19542948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).