(1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol

C18H20Cl4O2 — CID 160741520

IUPAC(1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol
SMILESCC[C@@H](O)c1ccc(Cl)c(Cl)c1.CC[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C9H10Cl2O/c2*1-2-9(12)6-3-4-7(10)8(11)5-6/h2*3-5,9,12H,2H2,1H3/t2*9-/m10/s1
InChIKeyRVQNXPDUPSFNRT-IGXPJQGBSA-N
MW410.17 g/mol
LogP6.87
Rot. Bonds4

About (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol

(1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol (PubChem CID 160741520) has the molecular formula C18H20Cl4O2 and a molecular weight of 410.17 g/mol. Its IUPAC name is (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol
PubChem CID160741520
Molecular FormulaC18H20Cl4O2
Molecular Weight410.17 g/mol
Exact Mass408.02
IUPAC Name(1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol
SMILESCC[C@@H](O)c1ccc(Cl)c(Cl)c1.CC[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C9H10Cl2O/c2*1-2-9(12)6-3-4-7(10)8(11)5-6/h2*3-5,9,12H,2H2,1H3/t2*9-/m10/s1
InChIKeyRVQNXPDUPSFNRT-IGXPJQGBSA-N
XLogP6.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.17
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol?
The IUPAC name of (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol (CID 160741520) is (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol.
What is the SMILES notation for (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol?
The canonical SMILES for (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol is CC[C@@H](O)c1ccc(Cl)c(Cl)c1.CC[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol?
The InChIKey is RVQNXPDUPSFNRT-IGXPJQGBSA-N. The full InChI is InChI=1S/2C9H10Cl2O/c2*1-2-9(12)6-3-4-7(10)8(11)5-6/h2*3-5,9,12H,2H2,1H3/t2*9-/m10/s1.
What are the key properties of (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol?
(1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol has a molecular weight of 410.17 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,4-dichlorophenyl)propan-1-ol;(1S)-1-(3,4-dichlorophenyl)propan-1-ol is sourced from PubChem (CID 160741520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).