3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one

C20H18O3 — CID 14092029

IUPAC3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one
SMILESCc1ccc(C2CCc3c(c4ccccc4oc3=O)OC2)cc1
InChIInChI=1S/C20H18O3/c1-13-6-8-14(9-7-13)15-10-11-17-19(22-12-15)16-4-2-3-5-18(16)23-20(17)21/h2-9,15H,10-12H2,1H3
InChIKeyCDUNLSFZOUMCQM-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.21
Rot. Bonds1

About 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one

3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one (PubChem CID 14092029) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one
PubChem CID14092029
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one
SMILESCc1ccc(C2CCc3c(c4ccccc4oc3=O)OC2)cc1
InChIInChI=1S/C20H18O3/c1-13-6-8-14(9-7-13)15-10-11-17-19(22-12-15)16-4-2-3-5-18(16)23-20(17)21/h2-9,15H,10-12H2,1H3
InChIKeyCDUNLSFZOUMCQM-UHFFFAOYSA-N
XLogP4.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139068634
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CID 141108522
2H-pyrano[3,2-c]chromen-5-one
CID 14174753
2,2-diphenyl-3H-furo[3,2-c]chromen-4-one
CID 86000557
4-cyclohexyl-3-methylchromen-2-one
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CID 45257855
methyl (3S,4R)-4-(4-fluorophenyl)-5-oxo-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257851
1,2,3,4-tetrahydrochromeno[3,4-c]pyridin-5-one
CID 13136922
CID 59940181
CID 59940181
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
3-hydroxy-3-(4-oxo-2,3-dihydrofuro[3,2-c]chromen-2-yl)butanal
CID 11832587
3-(benzenesulfonyl)-4-(4-methylphenyl)chromen-2-one
CID 132542987

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one?
The IUPAC name of 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one (CID 14092029) is 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one.
What is the SMILES notation for 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one?
The canonical SMILES for 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one is Cc1ccc(C2CCc3c(c4ccccc4oc3=O)OC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one?
The InChIKey is CDUNLSFZOUMCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-13-6-8-14(9-7-13)15-10-11-17-19(22-12-15)16-4-2-3-5-18(16)23-20(17)21/h2-9,15H,10-12H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one?
3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one has a molecular weight of 306.36 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2,3,4,5-tetrahydrooxepino[3,2-c]chromen-6-one is sourced from PubChem (CID 14092029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).