2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid

C23H15Cl2F3N2O5 — CID 68704440

IUPAC2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
SMILESN#Cc1cc(-c2ncccc2C(=O)O)ccc1OCCCOc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C23H15Cl2F3N2O5/c24-17-10-15(35-23(26,27)28)11-18(25)21(17)34-8-2-7-33-19-5-4-13(9-14(19)12-29)20-16(22(31)32)3-1-6-30-20/h1,3-6,9-11H,2,7-8H2,(H,31,32)
InChIKeyTVSLXRKHOWHCGB-UHFFFAOYSA-N
MW527.28 g/mol
LogP6.37
Rot. Bonds9

About 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid

2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid (PubChem CID 68704440) has the molecular formula C23H15Cl2F3N2O5 and a molecular weight of 527.28 g/mol. Its IUPAC name is 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
PubChem CID68704440
Molecular FormulaC23H15Cl2F3N2O5
Molecular Weight527.28 g/mol
Exact Mass526.03
IUPAC Name2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid
SMILESN#Cc1cc(-c2ncccc2C(=O)O)ccc1OCCCOc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C23H15Cl2F3N2O5/c24-17-10-15(35-23(26,27)28)11-18(25)21(17)34-8-2-7-33-19-5-4-13(9-14(19)12-29)20-16(22(31)32)3-1-6-30-20/h1,3-6,9-11H,2,7-8H2,(H,31,32)
InChIKeyTVSLXRKHOWHCGB-UHFFFAOYSA-N
XLogP6.37
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.28
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyano-4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 68701412
2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-pyridin-2-ylbenzonitrile
CID 69028162
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 2-[4-(3-chloropropoxy)-3-cyanophenyl]pyridine-3-carboxylate
CID 59141051
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 28875531
2-(3-carboxy-4-chlorophenyl)pyridine-3-carboxylic acid
CID 53224258
ethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-3-carboxylate
CID 68702096
ethyl 2-[3-cyano-4-[2-(4-methoxyphenyl)-2-methylpropoxy]phenyl]pyridine-3-carboxylate
CID 68703730
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl]-5-cyanobenzoic acid
CID 155154132
ethyl 2-[4-(azepan-1-yl)-3-cyanophenyl]pyridine-3-carboxylate
CID 68702088
6-chloro-2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 134630822
2-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid
CID 67521270

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid (CID 68704440) is 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid is N#Cc1cc(-c2ncccc2C(=O)O)ccc1OCCCOc1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid?
The InChIKey is TVSLXRKHOWHCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N2O5/c24-17-10-15(35-23(26,27)28)11-18(25)21(17)34-8-2-7-33-19-5-4-13(9-14(19)12-29)20-16(22(31)32)3-1-6-30-20/h1,3-6,9-11H,2,7-8H2,(H,31,32).
What are the key properties of 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid?
2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid has a molecular weight of 527.28 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[3-[2,6-dichloro-4-(trifluoromethoxy)phenoxy]propoxy]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68704440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).