3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C24H25FO3 — CID 90678631

IUPAC3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)CCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C24H25FO3/c1-14-3-10-19-20(11-14)23-21(26)12-17(13-22(23)28-24(19)27)15(2)4-5-16-6-8-18(25)9-7-16/h6-9,12-15,26H,3-5,10-11H2,1-2H3
InChIKeyTYKWLJMJXQEIDO-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.50
Rot. Bonds4

About 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 90678631) has the molecular formula C24H25FO3 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID90678631
Molecular FormulaC24H25FO3
Molecular Weight380.46 g/mol
Exact Mass380.18
IUPAC Name3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)CCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C24H25FO3/c1-14-3-10-19-20(11-14)23-21(26)12-17(13-22(23)28-24(19)27)15(2)4-5-16-6-8-18(25)9-7-16/h6-9,12-15,26H,3-5,10-11H2,1-2H3
InChIKeyTYKWLJMJXQEIDO-UHFFFAOYSA-N
XLogP5.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.50
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-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 90678631) is 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC1CCc2c(c3c(O)cc(C(C)CCc4ccc(F)cc4)cc3oc2=O)C1.
What is the InChIKey of 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is TYKWLJMJXQEIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3/c1-14-3-10-19-20(11-14)23-21(26)12-17(13-22(23)28-24(19)27)15(2)4-5-16-6-8-18(25)9-7-16/h6-9,12-15,26H,3-5,10-11H2,1-2H3.
What are the key properties of 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 380.46 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)butan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 90678631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).