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

C25H27FO3 — CID 21409753

IUPAC3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)CCCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C25H27FO3/c1-15-6-11-20-21(12-15)24-22(27)13-18(14-23(24)29-25(20)28)16(2)4-3-5-17-7-9-19(26)10-8-17/h7-10,13-16,27H,3-6,11-12H2,1-2H3
InChIKeyQWZVQPRREQJICN-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.89
Rot. Bonds5

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

3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 21409753) has the molecular formula C25H27FO3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID21409753
Molecular FormulaC25H27FO3
Molecular Weight394.49 g/mol
Exact Mass394.19
IUPAC Name3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCC1CCc2c(c3c(O)cc(C(C)CCCc4ccc(F)cc4)cc3oc2=O)C1
InChIInChI=1S/C25H27FO3/c1-15-6-11-20-21(12-15)24-22(27)13-18(14-23(24)29-25(20)28)16(2)4-3-5-17-7-9-19(26)10-8-17/h7-10,13-16,27H,3-6,11-12H2,1-2H3
InChIKeyQWZVQPRREQJICN-UHFFFAOYSA-N
XLogP5.89
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
CID 14983498
2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
CID 21438576
3-heptan-2-yloxy-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 10066105
4-hydroxy-6-[5-(4-methylphenyl)pentan-2-yl]-9-oxa-12-azatetracyclo[10.2.2.02,11.03,8]hexadeca-2(11),3,5,7-tetraen-10-one
CID 21429960
9-hydroxy-2-methyl-7-(3-methyloctyl)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 88828246
[3-[5-(4-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7-oxo-9,10-dihydro-8H-benzo[c]chromen-1-yl] acetate
CID 54551347
2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5,5-dimethyl-3,4,4a,10b-tetrahydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
CID 14983495
3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 21409754
8-[4-(4-fluorophenyl)butan-2-yl]-5,5-dimethyl-1,2,3,4-tetrahydrochromeno[4,3-c]pyridin-10-ol
CID 90678643
6-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3H-1,3-benzoxazol-2-one
CID 142134724
1-hydroxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5383016
3-(4-fluorophenyl)propyl-[1-hydroxy-1-(3-hydroxy-4-methylphenyl)propan-2-yl]azanium chloride
CID 110186082

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 21409753) is 3-[5-(4-fluorophenyl)pentan-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)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC1CCc2c(c3c(O)cc(C(C)CCCc4ccc(F)cc4)cc3oc2=O)C1.
What is the InChIKey of 3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is QWZVQPRREQJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3/c1-15-6-11-20-21(12-15)24-22(27)13-18(14-23(24)29-25(20)28)16(2)4-3-5-17-7-9-19(26)10-8-17/h7-10,13-16,27H,3-6,11-12H2,1-2H3.
What are the key properties of 3-[5-(4-fluorophenyl)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[5-(4-fluorophenyl)pentan-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 5.89, 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)pentan-2-yl]-1-hydroxy-9-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 21409753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).