5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one

C26H24O2 — CID 6540174

IUPAC5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one
SMILESCc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1
InChIInChI=1S/C26H24O2/c1-16(2)22-14-7-18(4)25-23(15-24(27)28-26(22)25)21-12-10-20(11-13-21)19-8-5-17(3)6-9-19/h5-16H,1-4H3
InChIKeyURNIDLKPTBNDHQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP6.87
Rot. Bonds3

About 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one

5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one (PubChem CID 6540174) has the molecular formula C26H24O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one
PubChem CID6540174
Molecular FormulaC26H24O2
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one
SMILESCc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1
InChIInChI=1S/C26H24O2/c1-16(2)22-14-7-18(4)25-23(15-24(27)28-26(22)25)21-12-10-20(11-13-21)19-8-5-17(3)6-9-19/h5-16H,1-4H3
InChIKeyURNIDLKPTBNDHQ-UHFFFAOYSA-N
XLogP6.87
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one?
The IUPAC name of 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one (CID 6540174) is 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one.
What is the SMILES notation for 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one?
The canonical SMILES for 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one is Cc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1.
What is the InChIKey of 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one?
The InChIKey is URNIDLKPTBNDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O2/c1-16(2)22-14-7-18(4)25-23(15-24(27)28-26(22)25)21-12-10-20(11-13-21)19-8-5-17(3)6-9-19/h5-16H,1-4H3.
What are the key properties of 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one?
5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one has a molecular weight of 368.48 g/mol, XLogP of 6.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-(4-methylphenyl)phenyl]-8-propan-2-ylchromen-2-one is sourced from PubChem (CID 6540174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).