4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid

C23H21F2NO4 — CID 138532240

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid
SMILESCCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO4/c1-3-30-9-8-14-10-18(15-4-6-16(7-5-15)23(27)28)21(26-13-14)17-11-19(24)22(29-2)20(25)12-17/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,28)
InChIKeyAFEDVXVCYNHMFF-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.98
Rot. Bonds8

About 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid (PubChem CID 138532240) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid
PubChem CID138532240
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid
SMILESCCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO4/c1-3-30-9-8-14-10-18(15-4-6-16(7-5-15)23(27)28)21(26-13-14)17-11-19(24)22(29-2)20(25)12-17/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,28)
InChIKeyAFEDVXVCYNHMFF-UHFFFAOYSA-N
XLogP4.98
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
5-(2-(2-(Benzyloxy)-5-(trifluoromethyl)phenyl)cyclopent-1-enyl)nicotinic acid
CID 21112865
8-Fluoro-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967790
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-4''-(5-fluoropyridin-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 53321816
(S)-4-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)benzoic Acid
CID 71144095
4-(Methoxycarbonyl)phenyl 4-(5-pentylpyridin-2-yl)benzoate
CID 3288209
4-Propoxyphenyl 4-(5-propylpyridin-2-YL)benzoate
CID 4015599
1-Ethyl-2-(4-methoxyphenyl)-4-phenylpyrrole-3-carboxylic acid
CID 4271843
Methyl 4-(6,7-dimethoxy-3-phenylisoquinolin-4-yl)benzoate
CID 44142293
[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl 4-tert-butylbenzoate
CID 44142544
[3-(3-Methoxyphenyl)isoquinolin-4-yl]methyl 4-fluorobenzoate
CID 44142547

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid (CID 138532240) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid is CCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
The InChIKey is AFEDVXVCYNHMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-3-30-9-8-14-10-18(15-4-6-16(7-5-15)23(27)28)21(26-13-14)17-11-19(24)22(29-2)20(25)12-17/h4-7,10-13H,3,8-9H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid has a molecular weight of 413.42 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).