4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane

About 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane

4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane (PubChem CID 156716345) has the molecular formula C45H59FO2 and a molecular weight of 650.96 g/mol. Its IUPAC name is 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane.

Molecular Properties

Compound Name	4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane
PubChem CID	156716345
Molecular Formula	C45H59FO2
Molecular Weight	650.96 g/mol
Exact Mass	650.45
IUPAC Name	4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane
SMILES	CCCC(C)CC.CCCCF.Cc1cccc(C2=C(c3ccc(O)cc3)c3ccc(-c4ccc(C(C)(C)O)cc4)cc3CCC2)c1C
InChI	InChI=1S/C34H34O2.C7H16.C4H9F/c1-22-7-5-9-30(23(22)2)32-10-6-8-27-21-26(24-11-16-28(17-12-24)34(3,4)36)15-20-31(27)33(32)25-13-18-29(35)19-14-25;1-4-6-7(3)5-2;1-2-3-4-5/h5,7,9,11-21,35-36H,6,8,10H2,1-4H3;7H,4-6H2,1-3H3;2-4H2,1H3
InChIKey	DYXITIKKHKELOM-UHFFFAOYSA-N
XLogP	12.79
TPSA	40.46 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	9
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.96
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane?

The IUPAC name of 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane (CID 156716345) is 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane.

What is the SMILES notation for 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane?

The canonical SMILES for 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane is CCCC(C)CC.CCCCF.Cc1cccc(C2=C(c3ccc(O)cc3)c3ccc(-c4ccc(C(C)(C)O)cc4)cc3CCC2)c1C.

What is the InChIKey of 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane?

The InChIKey is DYXITIKKHKELOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O2.C7H16.C4H9F/c1-22-7-5-9-30(23(22)2)32-10-6-8-27-21-26(24-11-16-28(17-12-24)34(3,4)36)15-20-31(27)33(32)25-13-18-29(35)19-14-25;1-4-6-7(3)5-2;1-2-3-4-5/h5,7,9,11-21,35-36H,6,8,10H2,1-4H3;7H,4-6H2,1-3H3;2-4H2,1H3.

What are the key properties of 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane?

4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane has a molecular weight of 650.96 g/mol, XLogP of 12.79, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,3-dimethylphenyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol;1-fluorobutane;3-methylhexane is sourced from PubChem (CID 156716345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).