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

C17H12F2N4O3 — CID 155562436

IUPAC(E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(O)c1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C17H12F2N4O3/c18-17(19)26-16-8-2-11(9-15(16)25)1-7-14(24)12-3-5-13(6-4-12)23-10-20-21-22-23/h1-10,17,25H/b7-1+
InChIKeyNPXAZWVKMFSIAH-LREOWRDNSA-N
MW358.30 g/mol
LogP2.87
Rot. Bonds6

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

(E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 155562436) has the molecular formula C17H12F2N4O3 and a molecular weight of 358.30 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID155562436
Molecular FormulaC17H12F2N4O3
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(O)c1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C17H12F2N4O3/c18-17(19)26-16-8-2-11(9-15(16)25)1-7-14(24)12-3-5-13(6-4-12)23-10-20-21-22-23/h1-10,17,25H/b7-1+
InChIKeyNPXAZWVKMFSIAH-LREOWRDNSA-N
XLogP2.87
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814115
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzamide
CID 979756
4-{5-[2-methoxy-4-(1-propen-1-yl)phenoxy]-1H-tetrazol-1-yl}benzoic acid
CID 1242030
4-{5-[4-(hydroxymethyl)-2-methoxyphenoxy]-1H-tetrazol-1-yl}benzamide
CID 1252336
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 25475227
(E)-1-[3-(tetrazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8813985
(E)-3-(3,4-dimethoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814004
(E)-1-[4-(1,2,4-triazol-1-yl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 24970963
(E)-3-(4-methoxyphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 155531179
(E)-1-(4-fluorophenyl)-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]prop-2-en-1-one
CID 155552951
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
CID 60195329

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 155562436) is (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)c(O)c1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is NPXAZWVKMFSIAH-LREOWRDNSA-N. The full InChI is InChI=1S/C17H12F2N4O3/c18-17(19)26-16-8-2-11(9-15(16)25)1-7-14(24)12-3-5-13(6-4-12)23-10-20-21-22-23/h1-10,17,25H/b7-1+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 358.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-hydroxyphenyl]-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155562436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).