2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine

C29H34F3NO2 — CID 144562859

IUPAC2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine
SMILESC=C(/C=C(CC)\C(=C/C)C1CC1)OCc1cc(-c2cnc(OCCCC)cc2C(F)F)ccc1F
InChIInChI=1S/C29H34F3NO2/c1-5-8-13-34-28-16-25(29(31)32)26(17-33-28)22-11-12-27(30)23(15-22)18-35-19(4)14-20(6-2)24(7-3)21-9-10-21/h7,11-12,14-17,21,29H,4-6,8-10,13,18H2,1-3H3/b20-14-,24-7+
InChIKeyJZQOXVHDPMLUIP-PQMWWBQKSA-N
MW485.59 g/mol
LogP8.73
Rot. Bonds13

About 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine

2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine (PubChem CID 144562859) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine.

Molecular Properties

Compound Name2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine
PubChem CID144562859
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine
SMILESC=C(/C=C(CC)\C(=C/C)C1CC1)OCc1cc(-c2cnc(OCCCC)cc2C(F)F)ccc1F
InChIInChI=1S/C29H34F3NO2/c1-5-8-13-34-28-16-25(29(31)32)26(17-33-28)22-11-12-27(30)23(15-22)18-35-19(4)14-20(6-2)24(7-3)21-9-10-21/h7,11-12,14-17,21,29H,4-6,8-10,13,18H2,1-3H3/b20-14-,24-7+
InChIKeyJZQOXVHDPMLUIP-PQMWWBQKSA-N
XLogP8.73
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-4-methyl-2-(3-propoxypropoxy)pyridine;methanol
CID 144870857
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CID 144863799
cyclopropanecarboxylic acid;5-[4-fluoro-3-[(3-methylphenoxy)methyl]phenyl]-2-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)pyridine
CID 144863744
3-butoxy-4-fluorophenol
CID 174949463
9-[[2-fluoro-5-[6-(4-hydroxy-4-methylpentoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-8-azatetracyclo[4.4.0.02,4.03,5]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149002
8-(6-butoxy-3-pyridinyl)-7-fluoro-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]cinnolin-2-one
CID 163706065
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
[5-[4-[4-[4-[butyl(dimethyl)silyl]cyclohexyl]phenyl]-2,3-difluorophenyl]-2-hydroxyphenyl]methyl 2-methylprop-2-enoate
CID 153277144
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-hexoxypyridazine
CID 139778571

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine?
The IUPAC name of 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine (CID 144562859) is 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine.
What is the SMILES notation for 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine?
The canonical SMILES for 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine is C=C(/C=C(CC)\C(=C/C)C1CC1)OCc1cc(-c2cnc(OCCCC)cc2C(F)F)ccc1F.
What is the InChIKey of 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine?
The InChIKey is JZQOXVHDPMLUIP-PQMWWBQKSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-5-8-13-34-28-16-25(29(31)32)26(17-33-28)22-11-12-27(30)23(15-22)18-35-19(4)14-20(6-2)24(7-3)21-9-10-21/h7,11-12,14-17,21,29H,4-6,8-10,13,18H2,1-3H3/b20-14-,24-7+.
What are the key properties of 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine?
2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine has a molecular weight of 485.59 g/mol, XLogP of 8.73, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-[3-[[(3Z,5Z)-5-cyclopropyl-4-ethylhepta-1,3,5-trien-2-yl]oxymethyl]-4-fluorophenyl]-4-(difluoromethyl)pyridine is sourced from PubChem (CID 144562859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).