ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate

C19H22N2O4 — CID 155598163

IUPACethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cnccc1C(C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H16N2O4.C2H6/c1-21-15-5-4-11(8-16(15)22-2)13(9-18)12-6-7-19-10-14(12)17(20)23-3;1-2/h4-8,10,13H,1-3H3;1-2H3
InChIKeyBVWOTDVTWOGMJU-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.57
Rot. Bonds5

About ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate

ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate (PubChem CID 155598163) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate
PubChem CID155598163
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate
SMILESCC.COC(=O)c1cnccc1C(C#N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H16N2O4.C2H6/c1-21-15-5-4-11(8-16(15)22-2)13(9-18)12-6-7-19-10-14(12)17(20)23-3;1-2/h4-8,10,13H,1-3H3;1-2H3
InChIKeyBVWOTDVTWOGMJU-UHFFFAOYSA-N
XLogP3.57
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
methyl 5-[cyano(hydroxy)methyl]-2-methoxybenzoate
CID 19261483
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
N-[1-(3,4-dimethoxyphenyl)ethyl]pyridine-4-carboxamide
CID 2970831
2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
CID 170856292
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
2-(3,4-dimethoxyphenyl)-2-[6-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrazin-2-yl]acetonitrile
CID 170856333
2-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 142888646
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866
2,2-dichloro-N-[cyano-(3,4-dimethoxyphenyl)methyl]propanamide
CID 57192322

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate (CID 155598163) is ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate is CC.COC(=O)c1cnccc1C(C#N)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate?
The InChIKey is BVWOTDVTWOGMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4.C2H6/c1-21-15-5-4-11(8-16(15)22-2)13(9-18)12-6-7-19-10-14(12)17(20)23-3;1-2/h4-8,10,13H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate?
ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 155598163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).