ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate

C18H17ClN2O3 — CID 59141051

IUPACethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(OCCCCl)c(C#N)c1
InChIInChI=1S/C18H17ClN2O3/c1-2-23-18(22)15-5-3-9-21-17(15)13-6-7-16(14(11-13)12-20)24-10-4-8-19/h3,5-7,9,11H,2,4,8,10H2,1H3
InChIKeyBWFDTCRPJOQSRL-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.80
Rot. Bonds7

About ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate

ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate (PubChem CID 59141051) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
PubChem CID59141051
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Nameethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1ccc(OCCCCl)c(C#N)c1
InChIInChI=1S/C18H17ClN2O3/c1-2-23-18(22)15-5-3-9-21-17(15)13-6-7-16(14(11-13)12-20)24-10-4-8-19/h3,5-7,9,11H,2,4,8,10H2,1H3
InChIKeyBWFDTCRPJOQSRL-UHFFFAOYSA-N
XLogP3.80
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
CID 68703730
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088
ethyl 2-[3-cyano-4-(pentan-2-ylamino)phenyl]pyridine-3-carboxylate
CID 68705153
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
CID 68704440
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746
ethyl 2-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 31018317
2-[3-cyano-4-[3-(2,6-dichloro-3,4,5-trifluoro-6-methoxycyclohexa-1,3-dien-1-yl)oxypropoxy]phenyl]pyridine-3-carboxylic acid
CID 24959478
ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 46897783

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate (CID 59141051) is ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1ccc(OCCCCl)c(C#N)c1.
What is the InChIKey of ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate?
The InChIKey is BWFDTCRPJOQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-2-23-18(22)15-5-3-9-21-17(15)13-6-7-16(14(11-13)12-20)24-10-4-8-19/h3,5-7,9,11H,2,4,8,10H2,1H3.
What are the key properties of ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate?
ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate is sourced from PubChem (CID 59141051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).