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

C19H20Cl2O2 — CID 101269867

IUPAC(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol
SMILESC=CC[C@@](O)(CC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2O2/c1-2-12-19(23,15-5-9-17(21)10-6-15)13-11-18(22)14-3-7-16(20)8-4-14/h2-10,18,22-23H,1,11-13H2/t18-,19-/m1/s1
InChIKeyMNGUOAGYJLHPHC-RTBURBONSA-N
MW351.27 g/mol
LogP5.27
Rot. Bonds7

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

(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol (PubChem CID 101269867) has the molecular formula C19H20Cl2O2 and a molecular weight of 351.27 g/mol. Its IUPAC name is (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol
PubChem CID101269867
Molecular FormulaC19H20Cl2O2
Molecular Weight351.27 g/mol
Exact Mass350.08
IUPAC Name(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol
SMILESC=CC[C@@](O)(CC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H20Cl2O2/c1-2-12-19(23,15-5-9-17(21)10-6-15)13-11-18(22)14-3-7-16(20)8-4-14/h2-10,18,22-23H,1,11-13H2/t18-,19-/m1/s1
InChIKeyMNGUOAGYJLHPHC-RTBURBONSA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.27
LogP ≤ 55.27
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

2-(4-chlorophenyl)pent-4-ene-1,2-diol
CID 10512745
(1R,4S,5S)-1,4-bis(4-chlorophenyl)-5-methylhept-6-ene-1,4-diol
CID 11485346
1-(4-chlorophenyl)-3-(prop-2-enylamino)propan-1-ol
CID 112509934
1-phenyl-4-prop-2-enylhept-6-ene-1,4-diol
CID 13085285
[(2R)-2-(4-chlorophenyl)-2-hydroxypent-4-enyl] acetate
CID 10777371
1-(4-chlorophenyl)-4-methoxy-4-methylpentan-1-ol
CID 103028171
1-(4-chlorophenyl)-3-fluoropropan-1-ol
CID 146533212
4-(4-methylphenyl)hepta-1,6-dien-4-ol
CID 12982478
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
1,3-dichloro-2-(4-chlorophenyl)propan-2-ol
CID 12784612
3-amino-1-[4-(trichloromethyl)phenyl]propan-1-ol
CID 82341716
1-chloro-4-(2-fluoropent-4-en-2-yl)benzene
CID 86040182

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol?
The IUPAC name of (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol (CID 101269867) is (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol.
What is the SMILES notation for (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol?
The canonical SMILES for (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol is C=CC[C@@](O)(CC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol?
The InChIKey is MNGUOAGYJLHPHC-RTBURBONSA-N. The full InChI is InChI=1S/C19H20Cl2O2/c1-2-12-19(23,15-5-9-17(21)10-6-15)13-11-18(22)14-3-7-16(20)8-4-14/h2-10,18,22-23H,1,11-13H2/t18-,19-/m1/s1.
What are the key properties of (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol?
(1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol has a molecular weight of 351.27 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,4-bis(4-chlorophenyl)hept-6-ene-1,4-diol is sourced from PubChem (CID 101269867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).