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

C19H23ClO3 — CID 76845660

IUPAC7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCCCCl)CCC12
InChIInChI=1S/C19H23ClO3/c20-10-4-5-11-22-15-8-9-16-18(12-15)23-13-17(19(16)21)14-6-2-1-3-7-14/h1-3,6-7,13,15-16,18H,4-5,8-12H2
InChIKeyIFMJENUILYFTSL-UHFFFAOYSA-N
MW334.84 g/mol
LogP4.20
Rot. Bonds6

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

7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 76845660) has the molecular formula C19H23ClO3 and a molecular weight of 334.84 g/mol. Its IUPAC name is 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID76845660
Molecular FormulaC19H23ClO3
Molecular Weight334.84 g/mol
Exact Mass334.13
IUPAC Name7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESO=C1C(c2ccccc2)=COC2CC(OCCCCCl)CCC12
InChIInChI=1S/C19H23ClO3/c20-10-4-5-11-22-15-8-9-16-18(12-15)23-13-17(19(16)21)14-6-2-1-3-7-14/h1-3,6-7,13,15-16,18H,4-5,8-12H2
InChIKeyIFMJENUILYFTSL-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 54.20
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-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 76845660) is 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is O=C1C(c2ccccc2)=COC2CC(OCCCCCl)CCC12.
What is the InChIKey of 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is IFMJENUILYFTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO3/c20-10-4-5-11-22-15-8-9-16-18(12-15)23-13-17(19(16)21)14-6-2-1-3-7-14/h1-3,6-7,13,15-16,18H,4-5,8-12H2.
What are the key properties of 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 334.84 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorobutoxy)-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 76845660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).