3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride

C20H22ClNO4 — CID 67713232

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride
SMILESCOc1ccc(C=C(C(=O)O)c2ccncc2)cc1OC1CCCC1.Cl
InChIInChI=1S/C20H21NO4.ClH/c1-24-18-7-6-14(13-19(18)25-16-4-2-3-5-16)12-17(20(22)23)15-8-10-21-11-9-15;/h6-13,16H,2-5H2,1H3,(H,22,23);1H
InChIKeyZMDOCNSORXNDBR-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.46
Rot. Bonds6

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride

3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride (PubChem CID 67713232) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride
PubChem CID67713232
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride
SMILESCOc1ccc(C=C(C(=O)O)c2ccncc2)cc1OC1CCCC1.Cl
InChIInChI=1S/C20H21NO4.ClH/c1-24-18-7-6-14(13-19(18)25-16-4-2-3-5-16)12-17(20(22)23)15-8-10-21-11-9-15;/h6-13,16H,2-5H2,1H3,(H,22,23);1H
InChIKeyZMDOCNSORXNDBR-UHFFFAOYSA-N
XLogP4.46
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoate
CID 54463254
4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]pyridine
CID 54153043
3-(3-cyclopentyloxy-4-methoxyphenyl)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-pyridin-4-ylprop-2-en-1-one
CID 54411820
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 142654604
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]-trimethylstannane
CID 70065368
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 67598126
2-[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]oxyacetic acid
CID 44541745
dimethyl 2-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]butanedioate
CID 85045270
ethyl 4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]benzoate
CID 139988631
ethyl (Z)-2-bromo-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoate
CID 11462803
ethyl N-[4-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethenyl]phenyl]carbamate
CID 54207285
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3-methylphenyl)ethenyl]pyridine
CID 54319505

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride (CID 67713232) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride is COc1ccc(C=C(C(=O)O)c2ccncc2)cc1OC1CCCC1.Cl.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride?
The InChIKey is ZMDOCNSORXNDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.ClH/c1-24-18-7-6-14(13-19(18)25-16-4-2-3-5-16)12-17(20(22)23)15-8-10-21-11-9-15;/h6-13,16H,2-5H2,1H3,(H,22,23);1H.
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride?
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride has a molecular weight of 375.85 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride is sourced from PubChem (CID 67713232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).