3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol

C27H33FO2 — CID 21409754

IUPAC3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3F)cc1OC2(C)C
InChIInChI=1S/C27H33FO2/c1-17-12-13-22-21(14-17)26-24(29)15-20(16-25(26)30-27(22,3)4)18(2)8-7-10-19-9-5-6-11-23(19)28/h5-6,9,11,15-18,29H,7-8,10,12-14H2,1-4H3
InChIKeyJPWLQNFUEWXIBT-UHFFFAOYSA-N
MW408.56 g/mol
LogP7.40
Rot. Bonds5

About 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol

3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 21409754) has the molecular formula C27H33FO2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
PubChem CID21409754
Molecular FormulaC27H33FO2
Molecular Weight408.56 g/mol
Exact Mass408.25
IUPAC Name3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
SMILESCC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3F)cc1OC2(C)C
InChIInChI=1S/C27H33FO2/c1-17-12-13-22-21(14-17)26-24(29)15-20(16-25(26)30-27(22,3)4)18(2)8-7-10-19-9-5-6-11-23(19)28/h5-6,9,11,15-18,29H,7-8,10,12-14H2,1-4H3
InChIKeyJPWLQNFUEWXIBT-UHFFFAOYSA-N
XLogP7.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol (CID 21409754) is 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol is CC1CCC2=C(C1)c1c(O)cc(C(C)CCCc3ccccc3F)cc1OC2(C)C.
What is the InChIKey of 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is JPWLQNFUEWXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FO2/c1-17-12-13-22-21(14-17)26-24(29)15-20(16-25(26)30-27(22,3)4)18(2)8-7-10-19-9-5-6-11-23(19)28/h5-6,9,11,15-18,29H,7-8,10,12-14H2,1-4H3.
What are the key properties of 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol?
3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 408.56 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 21409754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).