(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C17H12F2N4O2 — CID 8814015

IUPAC(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C17H12F2N4O2/c18-17(19)25-15-7-4-12(5-8-15)6-9-16(24)13-2-1-3-14(10-13)23-11-20-21-22-23/h1-11,17H/b9-6+
InChIKeyFVMARUPRKYABJZ-RMKNXTFCSA-N
MW342.31 g/mol
LogP3.16
Rot. Bonds6

About (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 8814015) has the molecular formula C17H12F2N4O2 and a molecular weight of 342.31 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID8814015
Molecular FormulaC17H12F2N4O2
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)c1cccc(-n2cnnn2)c1
InChIInChI=1S/C17H12F2N4O2/c18-17(19)25-15-7-4-12(5-8-15)6-9-16(24)13-2-1-3-14(10-13)23-11-20-21-22-23/h1-11,17H/b9-6+
InChIKeyFVMARUPRKYABJZ-RMKNXTFCSA-N
XLogP3.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 8814015) is (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)c1cccc(-n2cnnn2)c1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is FVMARUPRKYABJZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H12F2N4O2/c18-17(19)25-15-7-4-12(5-8-15)6-9-16(24)13-2-1-3-14(10-13)23-11-20-21-22-23/h1-11,17H/b9-6+.
What are the key properties of (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 342.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 8814015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).