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

C26H24O3 — CID 6540173

IUPAC4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one
SMILESCOc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1
InChIInChI=1S/C26H24O3/c1-16(2)22-14-5-17(3)25-23(15-24(27)29-26(22)25)20-8-6-18(7-9-20)19-10-12-21(28-4)13-11-19/h5-16H,1-4H3
InChIKeyNLEOJKCLXSXZTG-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.57
Rot. Bonds4

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

4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one (PubChem CID 6540173) has the molecular formula C26H24O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one
PubChem CID6540173
Molecular FormulaC26H24O3
Molecular Weight384.48 g/mol
Exact Mass384.17
IUPAC Name4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one
SMILESCOc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1
InChIInChI=1S/C26H24O3/c1-16(2)22-14-5-17(3)25-23(15-24(27)29-26(22)25)20-8-6-18(7-9-20)19-10-12-21(28-4)13-11-19/h5-16H,1-4H3
InChIKeyNLEOJKCLXSXZTG-UHFFFAOYSA-N
XLogP6.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one (CID 6540173) is 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one is COc1ccc(-c2ccc(-c3cc(=O)oc4c(C(C)C)ccc(C)c34)cc2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one?
The InChIKey is NLEOJKCLXSXZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3/c1-16(2)22-14-5-17(3)25-23(15-24(27)29-26(22)25)20-8-6-18(7-9-20)19-10-12-21(28-4)13-11-19/h5-16H,1-4H3.
What are the key properties of 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one?
4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one has a molecular weight of 384.48 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)phenyl]-5-methyl-8-propan-2-ylchromen-2-one is sourced from PubChem (CID 6540173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).