5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one

C20H16O2 — CID 134612835

IUPAC5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one
SMILESC=C(C)C(=C)c1cccc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C20H16O2/c1-13(2)14(3)16-10-7-11-18-20(16)17(21)12-19(22-18)15-8-5-4-6-9-15/h4-12H,1,3H2,2H3
InChIKeyTYKHVHCXQZAXPI-UHFFFAOYSA-N
MW288.35 g/mol
LogP5.05
Rot. Bonds3

About 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one

5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one (PubChem CID 134612835) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one
PubChem CID134612835
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one
SMILESC=C(C)C(=C)c1cccc2oc(-c3ccccc3)cc(=O)c12
InChIInChI=1S/C20H16O2/c1-13(2)14(3)16-10-7-11-18-20(16)17(21)12-19(22-18)15-8-5-4-6-9-15/h4-12H,1,3H2,2H3
InChIKeyTYKHVHCXQZAXPI-UHFFFAOYSA-N
XLogP5.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.05
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

CID 172853606
CID 172853606
2,5-diphenylchromen-4-one
CID 71424268
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
2-phenylchromen-4-one
CID 90124083
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
(2S)-2-methyl-7-phenyl-2-prop-1-en-2-yl-1H-furo[3,2-f]chromen-9-one
CID 101371825
7-methyl-2-phenylpyrano[4,3-b]pyran-4,5-dione
CID 14202855
copper;2-phenylchromen-4-one
CID 175169427
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
N-(5-bromo-4-oxo-2-phenylchromen-6-yl)acetamide
CID 121366089

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one?
The IUPAC name of 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one (CID 134612835) is 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one.
What is the SMILES notation for 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one?
The canonical SMILES for 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one is C=C(C)C(=C)c1cccc2oc(-c3ccccc3)cc(=O)c12.
What is the InChIKey of 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one?
The InChIKey is TYKHVHCXQZAXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c1-13(2)14(3)16-10-7-11-18-20(16)17(21)12-19(22-18)15-8-5-4-6-9-15/h4-12H,1,3H2,2H3.
What are the key properties of 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one?
5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one has a molecular weight of 288.35 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbuta-1,3-dien-2-yl)-2-phenylchromen-4-one is sourced from PubChem (CID 134612835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).