(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol

C20H22Cl2O2 — CID 11485346

IUPAC(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol
SMILESC=C[C@H](C)[C@@](O)(CC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2O2/c1-3-14(2)20(24,16-6-10-18(22)11-7-16)13-12-19(23)15-4-8-17(21)9-5-15/h3-11,14,19,23-24H,1,12-13H2,2H3/t14-,19+,20-/m0/s1
InChIKeyAYYBNNKBFFOUAL-KPOBHBOGSA-N
MW365.30 g/mol
LogP5.52
Rot. Bonds7

About (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol

(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol (PubChem CID 11485346) has the molecular formula C20H22Cl2O2 and a molecular weight of 365.30 g/mol. Its IUPAC name is (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol
PubChem CID11485346
Molecular FormulaC20H22Cl2O2
Molecular Weight365.30 g/mol
Exact Mass364.10
IUPAC Name(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol
SMILESC=C[C@H](C)[C@@](O)(CC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22Cl2O2/c1-3-14(2)20(24,16-6-10-18(22)11-7-16)13-12-19(23)15-4-8-17(21)9-5-15/h3-11,14,19,23-24H,1,12-13H2,2H3/t14-,19+,20-/m0/s1
InChIKeyAYYBNNKBFFOUAL-KPOBHBOGSA-N
XLogP5.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.30
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol
CID 101269867
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103028171
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
(1R,2R)-1-(4-chlorophenyl)-2-methylbut-3-en-1-ol
CID 14870787
3-(4-chlorophenyl)-2,6,6-trimethylheptan-3-ol
CID 155261588
1-(4-chlorophenyl)-3-(prop-2-enylamino)propan-1-ol
CID 112509934
1-(4-chlorophenyl)-3-fluoropropan-1-ol
CID 146533212
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
CID 132560145
2-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)ethanol
CID 60797871
2-(4-chlorophenyl)-3-methyl-1-(methylamino)butan-2-ol
CID 82040356

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol?
The IUPAC name of (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol (CID 11485346) is (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol.
What is the SMILES notation for (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol?
The canonical SMILES for (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol is C=C[C@H](C)[C@@](O)(CC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol?
The InChIKey is AYYBNNKBFFOUAL-KPOBHBOGSA-N. The full InChI is InChI=1S/C20H22Cl2O2/c1-3-14(2)20(24,16-6-10-18(22)11-7-16)13-12-19(23)15-4-8-17(21)9-5-15/h3-11,14,19,23-24H,1,12-13H2,2H3/t14-,19+,20-/m0/s1.
What are the key properties of (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol?
(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol has a molecular weight of 365.30 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol is sourced from PubChem (CID 11485346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).