4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile

C19H27NO4 — CID 174167120

IUPAC4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile
SMILESCCOc1cc([C@@H](O)C(C)OC2CCCC2)cc(OCC)c1C#N
InChIInChI=1S/C19H27NO4/c1-4-22-17-10-14(11-18(23-5-2)16(17)12-20)19(21)13(3)24-15-8-6-7-9-15/h10-11,13,15,19,21H,4-9H2,1-3H3/t13?,19-/m0/s1
InChIKeySJBCAEHAXGCKJJ-YFKXAPIDSA-N
MW333.43 g/mol
LogP3.74
Rot. Bonds8

About 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile

4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile (PubChem CID 174167120) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile.

Molecular Properties

Compound Name4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile
PubChem CID174167120
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile
SMILESCCOc1cc([C@@H](O)C(C)OC2CCCC2)cc(OCC)c1C#N
InChIInChI=1S/C19H27NO4/c1-4-22-17-10-14(11-18(23-5-2)16(17)12-20)19(21)13(3)24-15-8-6-7-9-15/h10-11,13,15,19,21H,4-9H2,1-3H3/t13?,19-/m0/s1
InChIKeySJBCAEHAXGCKJJ-YFKXAPIDSA-N
XLogP3.74
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile?
The IUPAC name of 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile (CID 174167120) is 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile.
What is the SMILES notation for 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile?
The canonical SMILES for 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile is CCOc1cc([C@@H](O)C(C)OC2CCCC2)cc(OCC)c1C#N.
What is the InChIKey of 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile?
The InChIKey is SJBCAEHAXGCKJJ-YFKXAPIDSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-22-17-10-14(11-18(23-5-2)16(17)12-20)19(21)13(3)24-15-8-6-7-9-15/h10-11,13,15,19,21H,4-9H2,1-3H3/t13?,19-/m0/s1.
What are the key properties of 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile?
4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile has a molecular weight of 333.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-cyclopentyloxy-1-hydroxypropyl]-2,6-diethoxybenzonitrile is sourced from PubChem (CID 174167120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).