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

C25H27FO3 — CID 90678635

IUPAC3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)C(C)Cc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C25H27FO3/c1-14-4-9-20-21(10-14)24-22(27)12-18(13-23(24)29-25(20)28)16(3)15(2)11-17-5-7-19(26)8-6-17/h5-8,12-16,27H,4,9-11H2,1-3H3
InChIKeyGANAPSCPXJKYJU-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.74
Rot. Bonds4

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

3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 90678635) has the molecular formula C25H27FO3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID90678635
Molecular FormulaC25H27FO3
Molecular Weight394.49 g/mol
Exact Mass394.19
IUPAC Name3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)C(C)Cc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C25H27FO3/c1-14-4-9-20-21(10-14)24-22(27)12-18(13-23(24)29-25(20)28)16(3)15(2)11-17-5-7-19(26)8-6-17/h5-8,12-16,27H,4,9-11H2,1-3H3
InChIKeyGANAPSCPXJKYJU-UHFFFAOYSA-N
XLogP5.74
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.74
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)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 90678635) is 3-[4-(4-fluorophenyl)-3-methylbutan-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)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC1CCc2c(c3c(O)cc(C(C)C(C)Cc4ccc(F)cc4)cc3oc2=O)C1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is GANAPSCPXJKYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3/c1-14-4-9-20-21(10-14)24-22(27)12-18(13-23(24)29-25(20)28)16(3)15(2)11-17-5-7-19(26)8-6-17/h5-8,12-16,27H,4,9-11H2,1-3H3.
What are the key properties of 3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[4-(4-fluorophenyl)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 394.49 g/mol, XLogP of 5.74, 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)-3-methylbutan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 90678635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).