3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile

C20H16ClNO2 — CID 166091224

IUPAC3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile
SMILESCCCOc1c(Cl)cc(-c2cccc3cc(O)ccc23)cc1C#N
InChIInChI=1S/C20H16ClNO2/c1-2-8-24-20-15(12-22)9-14(11-19(20)21)17-5-3-4-13-10-16(23)6-7-18(13)17/h3-7,9-11,23H,2,8H2,1H3
InChIKeyPFKQWNNPYXWFHV-UHFFFAOYSA-N
MW337.81 g/mol
LogP5.53
Rot. Bonds4

About 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile

3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile (PubChem CID 166091224) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile
PubChem CID166091224
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile
SMILESCCCOc1c(Cl)cc(-c2cccc3cc(O)ccc23)cc1C#N
InChIInChI=1S/C20H16ClNO2/c1-2-8-24-20-15(12-22)9-14(11-19(20)21)17-5-3-4-13-10-16(23)6-7-18(13)17/h3-7,9-11,23H,2,8H2,1H3
InChIKeyPFKQWNNPYXWFHV-UHFFFAOYSA-N
XLogP5.53
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.81
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile?
The IUPAC name of 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile (CID 166091224) is 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile?
The canonical SMILES for 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile is CCCOc1c(Cl)cc(-c2cccc3cc(O)ccc23)cc1C#N.
What is the InChIKey of 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile?
The InChIKey is PFKQWNNPYXWFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c1-2-8-24-20-15(12-22)9-14(11-19(20)21)17-5-3-4-13-10-16(23)6-7-18(13)17/h3-7,9-11,23H,2,8H2,1H3.
What are the key properties of 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile?
3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile has a molecular weight of 337.81 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile is sourced from PubChem (CID 166091224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).