7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

C18H21ClO3 — CID 76845658

IUPAC7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCCCl)CCC12
InChIInChI=1S/C18H21ClO3/c19-9-4-10-21-14-7-8-15-17(11-14)22-12-16(18(15)20)13-5-2-1-3-6-13/h1-3,5-6,12,14-15,17H,4,7-11H2
InChIKeyVXFYMACSKVHHHR-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.81
Rot. Bonds5

About 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one

7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76845658) has the molecular formula C18H21ClO3 and a molecular weight of 320.82 g/mol. Its IUPAC name is 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76845658
Molecular FormulaC18H21ClO3
Molecular Weight320.82 g/mol
Exact Mass320.12
IUPAC Name7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCCCl)CCC12
InChIInChI=1S/C18H21ClO3/c19-9-4-10-21-14-7-8-15-17(11-14)22-12-16(18(15)20)13-5-2-1-3-6-13/h1-3,5-6,12,14-15,17H,4,7-11H2
InChIKeyVXFYMACSKVHHHR-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76845658) is 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(OCCCCl)CCC12.
What is the InChIKey of 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is VXFYMACSKVHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO3/c19-9-4-10-21-14-7-8-15-17(11-14)22-12-16(18(15)20)13-5-2-1-3-6-13/h1-3,5-6,12,14-15,17H,4,7-11H2.
What are the key properties of 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 320.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropropoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76845658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).