3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid

C18H18N2O4 — CID 138505270

IUPAC3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid
SMILESCCc1cc([C@H](C)Oc2ccc(C(=O)O)cc2C#N)c(OC)cn1
InChIInChI=1S/C18H18N2O4/c1-4-14-8-15(17(23-3)10-20-14)11(2)24-16-6-5-12(18(21)22)7-13(16)9-19/h5-8,10-11H,4H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyCSVGYRZGQNYYAK-NSHDSACASA-N
MW326.35 g/mol
LogP3.36
Rot. Bonds6

About 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid

3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid (PubChem CID 138505270) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid
PubChem CID138505270
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid
SMILESCCc1cc([C@H](C)Oc2ccc(C(=O)O)cc2C#N)c(OC)cn1
InChIInChI=1S/C18H18N2O4/c1-4-14-8-15(17(23-3)10-20-14)11(2)24-16-6-5-12(18(21)22)7-13(16)9-19/h5-8,10-11H,4H2,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyCSVGYRZGQNYYAK-NSHDSACASA-N
XLogP3.36
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[3-cyano-4-[1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 138504957
3-cyano-4-(1-sulfanylethoxy)benzoic acid
CID 151714235
2-ethyl-5-propan-2-yloxypyridine-4-carbonitrile
CID 176999811
2-methoxy-5-propanoylbenzonitrile
CID 39238144
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955
4-methoxy-3-(1-pyrazin-2-ylethoxy)benzoic acid
CID 117053846
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-(1-carboxybutoxy)-3-methoxybenzoic acid
CID 83041356
3-methoxy-4-(1-pyridin-2-ylethoxy)benzoic acid
CID 117053449
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid?
The IUPAC name of 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid (CID 138505270) is 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid.
What is the SMILES notation for 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid?
The canonical SMILES for 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid is CCc1cc([C@H](C)Oc2ccc(C(=O)O)cc2C#N)c(OC)cn1.
What is the InChIKey of 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid?
The InChIKey is CSVGYRZGQNYYAK-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N2O4/c1-4-14-8-15(17(23-3)10-20-14)11(2)24-16-6-5-12(18(21)22)7-13(16)9-19/h5-8,10-11H,4H2,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid?
3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(1S)-1-(2-ethyl-5-methoxy-4-pyridinyl)ethoxy]benzoic acid is sourced from PubChem (CID 138505270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).