8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one

C23H24O4 — CID 67714607

IUPAC8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(CCCCC3OCCO3)cccc2c1=O
InChIInChI=1S/C23H24O4/c1-16-21(24)19-12-7-11-18(10-5-6-13-20-25-14-15-26-20)23(19)27-22(16)17-8-3-2-4-9-17/h2-4,7-9,11-12,20H,5-6,10,13-15H2,1H3
InChIKeyKLAMFADKNPPUHL-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.85
Rot. Bonds6

About 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one

8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one (PubChem CID 67714607) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one
PubChem CID67714607
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one
SMILESCc1c(-c2ccccc2)oc2c(CCCCC3OCCO3)cccc2c1=O
InChIInChI=1S/C23H24O4/c1-16-21(24)19-12-7-11-18(10-5-6-13-20-25-14-15-26-20)23(19)27-22(16)17-8-3-2-4-9-17/h2-4,7-9,11-12,20H,5-6,10,13-15H2,1H3
InChIKeyKLAMFADKNPPUHL-UHFFFAOYSA-N
XLogP4.85
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one (CID 67714607) is 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one is Cc1c(-c2ccccc2)oc2c(CCCCC3OCCO3)cccc2c1=O.
What is the InChIKey of 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one?
The InChIKey is KLAMFADKNPPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-16-21(24)19-12-7-11-18(10-5-6-13-20-25-14-15-26-20)23(19)27-22(16)17-8-3-2-4-9-17/h2-4,7-9,11-12,20H,5-6,10,13-15H2,1H3.
What are the key properties of 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one?
8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one has a molecular weight of 364.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,3-dioxolan-2-yl)butyl]-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 67714607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).