3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one

C18H15ClO4 — CID 54688890

IUPAC3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCOc1cccc(Cl)c1
InChIInChI=1S/C18H15ClO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10H2
InChIKeyCPKNYKBLZUNQBK-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.16
Rot. Bonds5

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

3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one (PubChem CID 54688890) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one
PubChem CID54688890
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1CCCOc1cccc(Cl)c1
InChIInChI=1S/C18H15ClO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10H2
InChIKeyCPKNYKBLZUNQBK-UHFFFAOYSA-N
XLogP4.16
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one (CID 54688890) is 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1CCCOc1cccc(Cl)c1.
What is the InChIKey of 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one?
The InChIKey is CPKNYKBLZUNQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10H2.
What are the key properties of 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one?
3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one has a molecular weight of 330.77 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenoxy)propyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54688890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).