3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one

C22H24O3 — CID 22340601

IUPAC3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one
SMILESCOc1ccc(C2CC=COC2=O)cc1CCCCc1ccccc1
InChIInChI=1S/C22H24O3/c1-24-21-14-13-18(20-12-7-15-25-22(20)23)16-19(21)11-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,13-16,20H,5-6,10-12H2,1H3
InChIKeyKRLVPSISTCSDQS-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.80
Rot. Bonds7

About 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one

3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one (PubChem CID 22340601) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one
PubChem CID22340601
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one
SMILESCOc1ccc(C2CC=COC2=O)cc1CCCCc1ccccc1
InChIInChI=1S/C22H24O3/c1-24-21-14-13-18(20-12-7-15-25-22(20)23)16-19(21)11-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,13-16,20H,5-6,10-12H2,1H3
InChIKeyKRLVPSISTCSDQS-UHFFFAOYSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one?
The IUPAC name of 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one (CID 22340601) is 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one.
What is the SMILES notation for 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one?
The canonical SMILES for 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one is COc1ccc(C2CC=COC2=O)cc1CCCCc1ccccc1.
What is the InChIKey of 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one?
The InChIKey is KRLVPSISTCSDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-24-21-14-13-18(20-12-7-15-25-22(20)23)16-19(21)11-6-5-10-17-8-3-2-4-9-17/h2-4,7-9,13-16,20H,5-6,10-12H2,1H3.
What are the key properties of 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one?
3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one has a molecular weight of 336.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(4-phenylbutyl)phenyl]-3,4-dihydropyran-2-one is sourced from PubChem (CID 22340601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).