(E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one

C19H13ClN4O — CID 155524298

IUPAC(E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)cc(/C=C/C(=O)c1ccc(Cl)cc1)c1nnnn12
InChIInChI=1S/C19H13ClN4O/c1-12-2-8-17-15(10-12)11-14(19-21-22-23-24(17)19)5-9-18(25)13-3-6-16(20)7-4-13/h2-11H,1H3/b9-5+
InChIKeyVUKXIGGCZFCTSW-WEVVVXLNSA-N
MW348.79 g/mol
LogP4.14
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one (PubChem CID 155524298) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one
PubChem CID155524298
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name(E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)cc(/C=C/C(=O)c1ccc(Cl)cc1)c1nnnn12
InChIInChI=1S/C19H13ClN4O/c1-12-2-8-17-15(10-12)11-14(19-21-22-23-24(17)19)5-9-18(25)13-3-6-16(20)7-4-13/h2-11H,1H3/b9-5+
InChIKeyVUKXIGGCZFCTSW-WEVVVXLNSA-N
XLogP4.14
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one (CID 155524298) is (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one is Cc1ccc2c(c1)cc(/C=C/C(=O)c1ccc(Cl)cc1)c1nnnn12.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one?
The InChIKey is VUKXIGGCZFCTSW-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H13ClN4O/c1-12-2-8-17-15(10-12)11-14(19-21-22-23-24(17)19)5-9-18(25)13-3-6-16(20)7-4-13/h2-11H,1H3/b9-5+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one has a molecular weight of 348.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(7-methyltetrazolo[1,5-a]quinolin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 155524298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).