(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol

C16H16Cl2O2 — CID 134968747

IUPAC(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol
SMILESOCC[C@H](O)[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2O2/c17-13-7-6-12(10-14(13)18)16(15(20)8-9-19)11-4-2-1-3-5-11/h1-7,10,15-16,19-20H,8-9H2/t15-,16-/m0/s1
InChIKeyLPKDTBQTAIQTFQ-HOTGVXAUSA-N
MW311.21 g/mol
LogP3.87
Rot. Bonds5

About (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol

(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol (PubChem CID 134968747) has the molecular formula C16H16Cl2O2 and a molecular weight of 311.21 g/mol. Its IUPAC name is (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol.

Molecular Properties

Compound Name(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol
PubChem CID134968747
Molecular FormulaC16H16Cl2O2
Molecular Weight311.21 g/mol
Exact Mass310.05
IUPAC Name(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol
SMILESOCC[C@H](O)[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2O2/c17-13-7-6-12(10-14(13)18)16(15(20)8-9-19)11-4-2-1-3-5-11/h1-7,10,15-16,19-20H,8-9H2/t15-,16-/m0/s1
InChIKeyLPKDTBQTAIQTFQ-HOTGVXAUSA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(3,4-dichlorophenyl)-3-phenylpropan-1-ol
CID 102297952
(R)-(3,4-dichlorophenyl)-phenylmethanol
CID 7153278
3-(3,4-dichlorophenyl)-3-(2-phenylpropylamino)propan-1-ol
CID 67925877
1-(3,4-dichlorophenyl)-2-phenylbutan-1-ol
CID 55197519
(2S)-2-(3,4-dichlorophenyl)-2-phenylethanamine
CID 26249036
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(3,4-dichlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83931252
4-chloro-4-(3,4-dichlorophenyl)butan-1-ol
CID 82366996
3-amino-1-(4-chlorophenyl)-1-phenylpropan-2-ol
CID 82090652
1-(3-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-2-ol;hydrochloride
CID 20542460
3-(3,4-dichlorophenyl)-4-(methylamino)butan-1-ol
CID 10824416

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol?
The IUPAC name of (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol (CID 134968747) is (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol.
What is the SMILES notation for (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol?
The canonical SMILES for (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol is OCC[C@H](O)[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol?
The InChIKey is LPKDTBQTAIQTFQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H16Cl2O2/c17-13-7-6-12(10-14(13)18)16(15(20)8-9-19)11-4-2-1-3-5-11/h1-7,10,15-16,19-20H,8-9H2/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol?
(3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol has a molecular weight of 311.21 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3,4-dichlorophenyl)-4-phenylbutane-1,3-diol is sourced from PubChem (CID 134968747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).