1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one

C17H17ClO2 — CID 100921199

IUPAC1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
SMILESCC(C)C1C(=O)OC(c2ccc(Cl)cc2)=C2C=CCC21
InChIInChI=1S/C17H17ClO2/c1-10(2)15-13-4-3-5-14(13)16(20-17(15)19)11-6-8-12(18)9-7-11/h3,5-10,13,15H,4H2,1-2H3
InChIKeyFUHCXFBRVMWLAP-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.46
Rot. Bonds2

About 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one

1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one (PubChem CID 100921199) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
PubChem CID100921199
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one
SMILESCC(C)C1C(=O)OC(c2ccc(Cl)cc2)=C2C=CCC21
InChIInChI=1S/C17H17ClO2/c1-10(2)15-13-4-3-5-14(13)16(20-17(15)19)11-6-8-12(18)9-7-11/h3,5-10,13,15H,4H2,1-2H3
InChIKeyFUHCXFBRVMWLAP-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
The IUPAC name of 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one (CID 100921199) is 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one is CC(C)C1C(=O)OC(c2ccc(Cl)cc2)=C2C=CCC21.
What is the InChIKey of 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
The InChIKey is FUHCXFBRVMWLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-10(2)15-13-4-3-5-14(13)16(20-17(15)19)11-6-8-12(18)9-7-11/h3,5-10,13,15H,4H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one?
1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one has a molecular weight of 288.77 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-propan-2-yl-4a,5-dihydro-4H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 100921199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).