3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one

C18H15ClO3 — CID 54678487

IUPAC3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one
SMILESCCC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H15ClO3/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,20H,2H2,1H3
InChIKeyQGCOFSZSZWRICF-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.69
Rot. Bonds3

About 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one

3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one (PubChem CID 54678487) has the molecular formula C18H15ClO3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one
PubChem CID54678487
Molecular FormulaC18H15ClO3
Molecular Weight314.77 g/mol
Exact Mass314.07
IUPAC Name3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one
SMILESCCC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H15ClO3/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,20H,2H2,1H3
InChIKeyQGCOFSZSZWRICF-UHFFFAOYSA-N
XLogP4.69
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.69
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-chlorophenyl)propyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one (CID 54678487) is 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one is CCC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one?
The InChIKey is QGCOFSZSZWRICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO3/c1-2-13(11-7-9-12(19)10-8-11)16-17(20)14-5-3-4-6-15(14)22-18(16)21/h3-10,13,20H,2H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one?
3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one has a molecular weight of 314.77 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)propyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54678487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).