3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol

C35H45ClFNO2 — CID 158336578

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol
SMILESCC(=Cc1ccccc1)C(O)(Cc1c(F)cccc1Cl)C(C)CN(C)C.CCC(=CC(O)CC)c1ccccc1
InChIInChI=1S/C22H27ClFNO.C13H18O/c1-16(13-18-9-6-5-7-10-18)22(26,17(2)15-25(3)4)14-19-20(23)11-8-12-21(19)24;1-3-11(10-13(14)4-2)12-8-6-5-7-9-12/h5-13,17,26H,14-15H2,1-4H3;5-10,13-14H,3-4H2,1-2H3
InChIKeyGQQRNEXFECMTBS-UHFFFAOYSA-N
MW566.20 g/mol
LogP8.30
Rot. Bonds11

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol

3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol (PubChem CID 158336578) has the molecular formula C35H45ClFNO2 and a molecular weight of 566.20 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol
PubChem CID158336578
Molecular FormulaC35H45ClFNO2
Molecular Weight566.20 g/mol
Exact Mass565.31
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol
SMILESCC(=Cc1ccccc1)C(O)(Cc1c(F)cccc1Cl)C(C)CN(C)C.CCC(=CC(O)CC)c1ccccc1
InChIInChI=1S/C22H27ClFNO.C13H18O/c1-16(13-18-9-6-5-7-10-18)22(26,17(2)15-25(3)4)14-19-20(23)11-8-12-21(19)24;1-3-11(10-13(14)4-2)12-8-6-5-7-9-12/h5-13,17,26H,14-15H2,1-4H3;5-10,13-14H,3-4H2,1-2H3
InChIKeyGQQRNEXFECMTBS-UHFFFAOYSA-N
XLogP8.30
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.20
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol
CID 69339926
(Z)-3-[(4-chlorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol
CID 69338748
3-(4-chlorophenyl)-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol
CID 69338828
(Z)-5-(dimethylamino)-3-(4-fluorophenyl)-2,4-dimethyl-1-phenylpent-1-en-3-ol
CID 69339308
(E)-5-(dimethylamino)-3-(3-fluorophenyl)-2,4-dimethyl-1-phenylpent-1-en-3-ol
CID 10131431
(Z)-3-(2,3-dichlorophenyl)-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol
CID 69339559
1-(2-chloro-6-fluorophenyl)-4-methylpent-3-en-2-ol
CID 115817012
(Z)-5-(dimethylamino)-3-(4-methoxyphenyl)-2,4-dimethyl-1-phenylpent-1-en-3-ol
CID 69338687
5-(dimethylamino)-3-(2-methoxyphenyl)-2,4-dimethyl-1-phenylpent-1-en-3-ol
CID 69339291
3-(aminomethyl)-4-(2-chloro-6-fluorophenyl)-3-phenylbutan-2-ol
CID 66431963
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
1-(2-chloro-6-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 61496162

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol (CID 158336578) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol is CC(=Cc1ccccc1)C(O)(Cc1c(F)cccc1Cl)C(C)CN(C)C.CCC(=CC(O)CC)c1ccccc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol?
The InChIKey is GQQRNEXFECMTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO.C13H18O/c1-16(13-18-9-6-5-7-10-18)22(26,17(2)15-25(3)4)14-19-20(23)11-8-12-21(19)24;1-3-11(10-13(14)4-2)12-8-6-5-7-9-12/h5-13,17,26H,14-15H2,1-4H3;5-10,13-14H,3-4H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol?
3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol has a molecular weight of 566.20 g/mol, XLogP of 8.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-2,4-dimethyl-1-phenylpent-1-en-3-ol;5-phenylhept-4-en-3-ol is sourced from PubChem (CID 158336578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).