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

C17H14N4O — CID 155515671

IUPAC(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H14N4O/c1-13-2-4-14(5-3-13)6-11-17(22)15-7-9-16(10-8-15)21-12-18-19-20-21/h2-12H,1H3/b11-6+
InChIKeyDDXDOMCXRLBVIU-IZZDOVSWSA-N
MW290.33 g/mol
LogP2.87
Rot. Bonds4

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

(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 155515671) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
PubChem CID155515671
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H14N4O/c1-13-2-4-14(5-3-13)6-11-17(22)15-7-9-16(10-8-15)21-12-18-19-20-21/h2-12H,1H3/b11-6+
InChIKeyDDXDOMCXRLBVIU-IZZDOVSWSA-N
XLogP2.87
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 17011477
(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 155542150
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
(E)-3-(4-methoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 171352894
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
4-(tetrazol-1-yl)benzaldehyde
CID 55266152
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(E)-3-(4-propan-2-ylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 26728883
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
(E)-3-[4-(difluoromethoxy)phenyl]-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814015
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
2-[(E)-[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]methylideneamino]guanidine
CID 134157104

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 155515671) is (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is DDXDOMCXRLBVIU-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H14N4O/c1-13-2-4-14(5-3-13)6-11-17(22)15-7-9-16(10-8-15)21-12-18-19-20-21/h2-12H,1H3/b11-6+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 290.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155515671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).