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

C23H17Cl2F3N2O5 — CID 24959478

IUPAC2-[3-cyano-4-[3-(2,6-dichloro-3,4,5-trifluoro-6-methoxycyclohexa-1,3-dien-1-yl)oxypropoxy]phenyl]pyridine-3-carboxylic acid
SMILESCOC1(Cl)C(OCCCOc2ccc(-c3ncccc3C(=O)O)cc2C#N)=C(Cl)C(F)=C(F)C1F
InChIInChI=1S/C23H17Cl2F3N2O5/c1-33-23(25)20(28)18(27)17(26)16(24)21(23)35-9-3-8-34-15-6-5-12(10-13(15)11-29)19-14(22(31)32)4-2-7-30-19/h2,4-7,10,20H,3,8-9H2,1H3,(H,31,32)
InChIKeyARBHECVMHVAXBL-UHFFFAOYSA-N
MW529.30 g/mol
LogP5.64
Rot. Bonds9

About 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

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 (PubChem CID 24959478) has the molecular formula C23H17Cl2F3N2O5 and a molecular weight of 529.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-cyano-4-[3-(2,6-dichloro-3,4,5-trifluoro-6-methoxycyclohexa-1,3-dien-1-yl)oxypropoxy]phenyl]pyridine-3-carboxylic acid
PubChem CID24959478
Molecular FormulaC23H17Cl2F3N2O5
Molecular Weight529.30 g/mol
Exact Mass528.05
IUPAC Name2-[3-cyano-4-[3-(2,6-dichloro-3,4,5-trifluoro-6-methoxycyclohexa-1,3-dien-1-yl)oxypropoxy]phenyl]pyridine-3-carboxylic acid
SMILESCOC1(Cl)C(OCCCOc2ccc(-c3ncccc3C(=O)O)cc2C#N)=C(Cl)C(F)=C(F)C1F
InChIInChI=1S/C23H17Cl2F3N2O5/c1-33-23(25)20(28)18(27)17(26)16(24)21(23)35-9-3-8-34-15-6-5-12(10-13(15)11-29)19-14(22(31)32)4-2-7-30-19/h2,4-7,10,20H,3,8-9H2,1H3,(H,31,32)
InChIKeyARBHECVMHVAXBL-UHFFFAOYSA-N
XLogP5.64
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.30
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(Cl)C(OCCCOc2ccc(-c3ncccc3C(=O)O)cc2C#N)=C(Cl)C(F)=C(F)C1F.
What is the InChIKey of 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?
The InChIKey is ARBHECVMHVAXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O5/c1-33-23(25)20(28)18(27)17(26)16(24)21(23)35-9-3-8-34-15-6-5-12(10-13(15)11-29)19-14(22(31)32)4-2-7-30-19/h2,4-7,10,20H,3,8-9H2,1H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 529.30 g/mol, XLogP of 5.64, 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-3,4,5-trifluoro-6-methoxycyclohexa-1,3-dien-1-yl)oxypropoxy]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 24959478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).