3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one

C23H26O3 — CID 22310303

IUPAC3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
SMILESCCCCCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIInChI=1S/C23H26O3/c1-4-5-9-14-25-21-13-12-19-16(2)20(15-18-10-7-6-8-11-18)23(24)26-22(19)17(21)3/h6-8,10-13H,4-5,9,14-15H2,1-3H3
InChIKeyXIQRGZNXMGSESY-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.57
Rot. Bonds7

About 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one

3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one (PubChem CID 22310303) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one.

Molecular Properties

Compound Name3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
PubChem CID22310303
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
SMILESCCCCCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIInChI=1S/C23H26O3/c1-4-5-9-14-25-21-13-12-19-16(2)20(15-18-10-7-6-8-11-18)23(24)26-22(19)17(21)3/h6-8,10-13H,4-5,9,14-15H2,1-3H3
InChIKeyXIQRGZNXMGSESY-UHFFFAOYSA-N
XLogP5.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one?
The IUPAC name of 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one (CID 22310303) is 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one.
What is the SMILES notation for 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one?
The canonical SMILES for 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one is CCCCCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C.
What is the InChIKey of 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one?
The InChIKey is XIQRGZNXMGSESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-4-5-9-14-25-21-13-12-19-16(2)20(15-18-10-7-6-8-11-18)23(24)26-22(19)17(21)3/h6-8,10-13H,4-5,9,14-15H2,1-3H3.
What are the key properties of 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one?
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one has a molecular weight of 350.46 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one is sourced from PubChem (CID 22310303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).