(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one

C18H13ClN2O — CID 154700727

IUPAC(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1nnc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C18H13ClN2O/c1-12(22)7-9-17-18(13-5-3-2-4-6-13)15-11-14(19)8-10-16(15)20-21-17/h2-11H,1H3/b9-7+
InChIKeyFOCHPDQXSUJECI-VQHVLOKHSA-N
MW308.77 g/mol
LogP4.55
Rot. Bonds3

About (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one

(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one (PubChem CID 154700727) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one
PubChem CID154700727
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1nnc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C18H13ClN2O/c1-12(22)7-9-17-18(13-5-3-2-4-6-13)15-11-14(19)8-10-16(15)20-21-17/h2-11H,1H3/b9-7+
InChIKeyFOCHPDQXSUJECI-VQHVLOKHSA-N
XLogP4.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one (CID 154700727) is (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one is CC(=O)/C=C/c1nnc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one?
The InChIKey is FOCHPDQXSUJECI-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H13ClN2O/c1-12(22)7-9-17-18(13-5-3-2-4-6-13)15-11-14(19)8-10-16(15)20-21-17/h2-11H,1H3/b9-7+.
What are the key properties of (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one?
(E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one has a molecular weight of 308.77 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(6-chloro-4-phenylcinnolin-3-yl)but-3-en-2-one is sourced from PubChem (CID 154700727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).