2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol

C16H14ClNO2 — CID 149351764

IUPAC2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol
SMILES[C-]#[N+]c1cc(CCO)ccc1Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H14ClNO2/c1-11-9-13(4-5-14(11)17)20-16-6-3-12(7-8-19)10-15(16)18-2/h3-6,9-10,19H,7-8H2,1H3
InChIKeyYGDWDVJATLQGGV-UHFFFAOYSA-N
MW287.75 g/mol
LogP4.53
Rot. Bonds4

About 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol

2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol (PubChem CID 149351764) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol
PubChem CID149351764
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol
SMILES[C-]#[N+]c1cc(CCO)ccc1Oc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H14ClNO2/c1-11-9-13(4-5-14(11)17)20-16-6-3-12(7-8-19)10-15(16)18-2/h3-6,9-10,19H,7-8H2,1H3
InChIKeyYGDWDVJATLQGGV-UHFFFAOYSA-N
XLogP4.53
TPSA33.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol?
The IUPAC name of 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol (CID 149351764) is 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol.
What is the SMILES notation for 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol?
The canonical SMILES for 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol is [C-]#[N+]c1cc(CCO)ccc1Oc1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol?
The InChIKey is YGDWDVJATLQGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-11-9-13(4-5-14(11)17)20-16-6-3-12(7-8-19)10-15(16)18-2/h3-6,9-10,19H,7-8H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol?
2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol has a molecular weight of 287.75 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methylphenoxy)-3-isocyanophenyl]ethanol is sourced from PubChem (CID 149351764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).