4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one

C29H45FO2 — CID 175469765

IUPAC4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCCCC1=C(c2ccc(F)cc2)CCOC1=O
InChIInChI=1S/C29H45FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(23-24-32-29(28)31)25-19-21-26(30)22-20-25/h19-22H,2-18,23-24H2,1H3
InChIKeyXYFPZRNMOBMSPO-UHFFFAOYSA-N
MW444.68 g/mol
LogP9.18
Rot. Bonds18

About 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one

4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one (PubChem CID 175469765) has the molecular formula C29H45FO2 and a molecular weight of 444.68 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one
PubChem CID175469765
Molecular FormulaC29H45FO2
Molecular Weight444.68 g/mol
Exact Mass444.34
IUPAC Name4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one
SMILESCCCCCCCCCCCCCCCCCCC1=C(c2ccc(F)cc2)CCOC1=O
InChIInChI=1S/C29H45FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(23-24-32-29(28)31)25-19-21-26(30)22-20-25/h19-22H,2-18,23-24H2,1H3
InChIKeyXYFPZRNMOBMSPO-UHFFFAOYSA-N
XLogP9.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allyl phenylacetate
CID 15717
Phenethyl Cinnamate
CID 5369459
Benzyl hexanoate
CID 23367
Phenethyl octanoate
CID 229888
Phenylethyl tiglate
CID 5357002
Octyl phenylacetate
CID 61050
Phenethyl senecioate
CID 61997
Geranyl benzoate
CID 5353011
Phenethyl decanoate
CID 112733
Linalyl phenylacetate
CID 251529
Benzyl laurate
CID 8791
Geranyl phenylacetate
CID 5366044

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one?
The IUPAC name of 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one (CID 175469765) is 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one is CCCCCCCCCCCCCCCCCCC1=C(c2ccc(F)cc2)CCOC1=O.
What is the InChIKey of 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one?
The InChIKey is XYFPZRNMOBMSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45FO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-27(23-24-32-29(28)31)25-19-21-26(30)22-20-25/h19-22H,2-18,23-24H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one?
4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one has a molecular weight of 444.68 g/mol, XLogP of 9.18, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-octadecyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 175469765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).