3-(4-phenoxybutoxy)-2-phenylchromen-4-one

C25H22O4 — CID 42631144

IUPAC3-(4-phenoxybutoxy)-2-phenylchromen-4-one
SMILESO=c1c(OCCCCOc2ccccc2)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C25H22O4/c26-23-21-15-7-8-16-22(21)29-24(19-11-3-1-4-12-19)25(23)28-18-10-9-17-27-20-13-5-2-6-14-20/h1-8,11-16H,9-10,17-18H2
InChIKeyRIBSFWHNIYARCH-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.70
Rot. Bonds8

About 3-(4-phenoxybutoxy)-2-phenylchromen-4-one

3-(4-phenoxybutoxy)-2-phenylchromen-4-one (PubChem CID 42631144) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-(4-phenoxybutoxy)-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-(4-phenoxybutoxy)-2-phenylchromen-4-one
PubChem CID42631144
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name3-(4-phenoxybutoxy)-2-phenylchromen-4-one
SMILESO=c1c(OCCCCOc2ccccc2)c(-c2ccccc2)oc2ccccc12
InChIInChI=1S/C25H22O4/c26-23-21-15-7-8-16-22(21)29-24(19-11-3-1-4-12-19)25(23)28-18-10-9-17-27-20-13-5-2-6-14-20/h1-8,11-16H,9-10,17-18H2
InChIKeyRIBSFWHNIYARCH-UHFFFAOYSA-N
XLogP5.70
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.70
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 3-(4-phenoxybutoxy)-2-phenylchromen-4-one?
The IUPAC name of 3-(4-phenoxybutoxy)-2-phenylchromen-4-one (CID 42631144) is 3-(4-phenoxybutoxy)-2-phenylchromen-4-one.
What is the SMILES notation for 3-(4-phenoxybutoxy)-2-phenylchromen-4-one?
The canonical SMILES for 3-(4-phenoxybutoxy)-2-phenylchromen-4-one is O=c1c(OCCCCOc2ccccc2)c(-c2ccccc2)oc2ccccc12.
What is the InChIKey of 3-(4-phenoxybutoxy)-2-phenylchromen-4-one?
The InChIKey is RIBSFWHNIYARCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c26-23-21-15-7-8-16-22(21)29-24(19-11-3-1-4-12-19)25(23)28-18-10-9-17-27-20-13-5-2-6-14-20/h1-8,11-16H,9-10,17-18H2.
What are the key properties of 3-(4-phenoxybutoxy)-2-phenylchromen-4-one?
3-(4-phenoxybutoxy)-2-phenylchromen-4-one has a molecular weight of 386.45 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxybutoxy)-2-phenylchromen-4-one is sourced from PubChem (CID 42631144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).