3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C26H29FO3 — CID 90678636

IUPAC3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)C(C)CCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C26H29FO3/c1-15-4-11-21-22(12-15)25-23(28)13-19(14-24(25)30-26(21)29)17(3)16(2)5-6-18-7-9-20(27)10-8-18/h7-10,13-17,28H,4-6,11-12H2,1-3H3
InChIKeyLEEMUPFGEQLFDT-UHFFFAOYSA-N
MW408.51 g/mol
LogP6.13
Rot. Bonds5

About 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 90678636) has the molecular formula C26H29FO3 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID90678636
Molecular FormulaC26H29FO3
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)C(C)CCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C26H29FO3/c1-15-4-11-21-22(12-15)25-23(28)13-19(14-24(25)30-26(21)29)17(3)16(2)5-6-18-7-9-20(27)10-8-18/h7-10,13-17,28H,4-6,11-12H2,1-3H3
InChIKeyLEEMUPFGEQLFDT-UHFFFAOYSA-N
XLogP6.13
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 56.13
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-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 90678636) is 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC1CCc2c(c3c(O)cc(C(C)C(C)CCc4ccc(F)cc4)cc3oc2=O)C1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is LEEMUPFGEQLFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO3/c1-15-4-11-21-22(12-15)25-23(28)13-19(14-24(25)30-26(21)29)17(3)16(2)5-6-18-7-9-20(27)10-8-18/h7-10,13-17,28H,4-6,11-12H2,1-3H3.
What are the key properties of 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 408.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-3-methylpentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 90678636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).