3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

C25H29FO — CID 69333799

IUPAC3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCC1=CCC2C(C1)c1ccc(C(C)(C)c3ccc(F)cc3)cc1OC2(C)C
InChIInChI=1S/C25H29FO/c1-16-6-13-22-21(14-16)20-12-9-18(15-23(20)27-25(22,4)5)24(2,3)17-7-10-19(26)11-8-17/h6-12,15,21-22H,13-14H2,1-5H3
InChIKeyQJSXOQLEQVSIOL-UHFFFAOYSA-N
MW364.50 g/mol
LogP6.76
Rot. Bonds2

About 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene

3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (PubChem CID 69333799) has the molecular formula C25H29FO and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
PubChem CID69333799
Molecular FormulaC25H29FO
Molecular Weight364.50 g/mol
Exact Mass364.22
IUPAC Name3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene
SMILESCC1=CCC2C(C1)c1ccc(C(C)(C)c3ccc(F)cc3)cc1OC2(C)C
InChIInChI=1S/C25H29FO/c1-16-6-13-22-21(14-16)20-12-9-18(15-23(20)27-25(22,4)5)24(2,3)17-7-10-19(26)11-8-17/h6-12,15,21-22H,13-14H2,1-5H3
InChIKeyQJSXOQLEQVSIOL-UHFFFAOYSA-N
XLogP6.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene (CID 69333799) is 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is CC1=CCC2C(C1)c1ccc(C(C)(C)c3ccc(F)cc3)cc1OC2(C)C.
What is the InChIKey of 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
The InChIKey is QJSXOQLEQVSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO/c1-16-6-13-22-21(14-16)20-12-9-18(15-23(20)27-25(22,4)5)24(2,3)17-7-10-19(26)11-8-17/h6-12,15,21-22H,13-14H2,1-5H3.
What are the key properties of 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene?
3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene has a molecular weight of 364.50 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)propan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 69333799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).