3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one

C21H22O3 — CID 54724918

IUPAC3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
SMILESCCCC(c1ccc(CC)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H22O3/c1-3-7-16(15-12-10-14(4-2)11-13-15)19-20(22)17-8-5-6-9-18(17)24-21(19)23/h5-6,8-13,16,22H,3-4,7H2,1-2H3
InChIKeyGSBKVAYHNNCIRK-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.99
Rot. Bonds5

About 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one

3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one (PubChem CID 54724918) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
PubChem CID54724918
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
SMILESCCCC(c1ccc(CC)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H22O3/c1-3-7-16(15-12-10-14(4-2)11-13-15)19-20(22)17-8-5-6-9-18(17)24-21(19)23/h5-6,8-13,16,22H,3-4,7H2,1-2H3
InChIKeyGSBKVAYHNNCIRK-UHFFFAOYSA-N
XLogP4.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.99
H-Bond Donors ≤ 51
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 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one (CID 54724918) is 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one is CCCC(c1ccc(CC)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one?
The InChIKey is GSBKVAYHNNCIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-7-16(15-12-10-14(4-2)11-13-15)19-20(22)17-8-5-6-9-18(17)24-21(19)23/h5-6,8-13,16,22H,3-4,7H2,1-2H3.
What are the key properties of 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one?
3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one has a molecular weight of 322.40 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54724918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).