2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one

C15H12O2 — CID 163300846

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C15H12O2/c1-3-7-11(4-2)15-10-13(16)12-8-5-6-9-14(12)17-15/h3-10H,1-2H2/b11-7+
InChIKeyFNMXXAADVWMUQO-YRNVUSSQSA-N
MW224.26 g/mol
LogP3.55
Rot. Bonds3

About 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one

2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one (PubChem CID 163300846) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one
PubChem CID163300846
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one
SMILESC=C/C=C(\C=C)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C15H12O2/c1-3-7-11(4-2)15-10-13(16)12-8-5-6-9-14(12)17-15/h3-10H,1-2H2/b11-7+
InChIKeyFNMXXAADVWMUQO-YRNVUSSQSA-N
XLogP3.55
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E)-hexa-1,3,5-trien-3-yl]-5,6,7-trihydroxychromen-4-one;propane
CID 177001547
2-[(2Z,4Z)-2-hydroxyhexa-2,4-dien-3-yl]chromen-4-one
CID 142130778
4-oxo-N,N-di(propan-2-yl)chromene-2-carboxamide
CID 15041163
2-(2,2-dimethylbut-3-enyl)chromen-4-one
CID 166444430
methanamine;2-methylchromen-4-one
CID 91311034
2-(hydroxymethyl)chromen-4-one
CID 12536095
N-(2-aminoethyl)-4-oxochromene-2-carboxamide
CID 54880765
2-methylpropyl 4-oxochromene-2-carboxylate
CID 11837284
2-methyl-3-[(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 62675118
2,2,2-trichloroethyl 4-oxochromene-2-carboxylate
CID 901150
4-oxo-N-[(1R,2R)-1-(prop-2-enoylamino)-2,3-dihydro-1H-inden-2-yl]chromene-2-carboxamide
CID 154870964
cyclohexylmethyl 4-oxochromene-2-carboxylate
CID 769492

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one (CID 163300846) is 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one is C=C/C=C(\C=C)c1cc(=O)c2ccccc2o1.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one?
The InChIKey is FNMXXAADVWMUQO-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H12O2/c1-3-7-11(4-2)15-10-13(16)12-8-5-6-9-14(12)17-15/h3-10H,1-2H2/b11-7+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one?
2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one has a molecular weight of 224.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]chromen-4-one is sourced from PubChem (CID 163300846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).