3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile

C18H18ClNO2 — CID 155702096

IUPAC3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
SMILESCCOc1ccc(C(C)(C)c2cc(Cl)c(O)c(C#N)c2)cc1
InChIInChI=1S/C18H18ClNO2/c1-4-22-15-7-5-13(6-8-15)18(2,3)14-9-12(11-20)17(21)16(19)10-14/h5-10,21H,4H2,1-3H3
InChIKeyRPLXICZBEIGSSE-UHFFFAOYSA-N
MW315.80 g/mol
LogP4.64
Rot. Bonds4

About 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile

3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile (PubChem CID 155702096) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
PubChem CID155702096
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
SMILESCCOc1ccc(C(C)(C)c2cc(Cl)c(O)c(C#N)c2)cc1
InChIInChI=1S/C18H18ClNO2/c1-4-22-15-7-5-13(6-8-15)18(2,3)14-9-12(11-20)17(21)16(19)10-14/h5-10,21H,4H2,1-3H3
InChIKeyRPLXICZBEIGSSE-UHFFFAOYSA-N
XLogP4.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-[2-(4-hydroxyphenyl)propan-2-yl]-2-methoxybenzonitrile
CID 163378154
5-ethoxy-2-hydroxybenzene-1,3-dicarbonitrile
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2-chloro-4-(2-methylbutan-2-yl)benzonitrile
CID 146174656
3-chloro-2-methoxy-5-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 169251914
5-[2-[4-[(3-aminopyrazin-2-yl)methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 166044804
[[4-[[4-[2-(3-chloro-5-cyano-4-ethenylphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
CID 169251870
3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
CID 159547442
3-chloro-5-[2-[4-[[3-(2-methylsulfonylethyl)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
CID 167694017
5-[2-[4-[[2-amino-6-(aminomethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 163662964
4-(2-chloro-4-ethoxyphenyl)-2-hydroxybenzonitrile
CID 53220179
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(1-methylsulfonylethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 146536050
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(ethylsulfonylmethyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 158781128

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile (CID 155702096) is 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile is CCOc1ccc(C(C)(C)c2cc(Cl)c(O)c(C#N)c2)cc1.
What is the InChIKey of 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile?
The InChIKey is RPLXICZBEIGSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-4-22-15-7-5-13(6-8-15)18(2,3)14-9-12(11-20)17(21)16(19)10-14/h5-10,21H,4H2,1-3H3.
What are the key properties of 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile?
3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile has a molecular weight of 315.80 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 155702096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).