4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid

C25H22FNO4 — CID 68962164

IUPAC4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
SMILESO=C(O)c1ccc(CCC2=COC=C(C3=CC=CCC3)O2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c26-19-8-10-20(11-9-19)27-23-14-17(7-13-22(23)25(28)29)6-12-21-15-30-16-24(31-21)18-4-2-1-3-5-18/h1-2,4,7-11,13-16,27H,3,5-6,12H2,(H,28,29)
InChIKeyXGYWTHCHQFLBNC-UHFFFAOYSA-N
MW419.45 g/mol
LogP6.21
Rot. Bonds7

About 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid

4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid (PubChem CID 68962164) has the molecular formula C25H22FNO4 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
PubChem CID68962164
Molecular FormulaC25H22FNO4
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
SMILESO=C(O)c1ccc(CCC2=COC=C(C3=CC=CCC3)O2)cc1Nc1ccc(F)cc1
InChIInChI=1S/C25H22FNO4/c26-19-8-10-20(11-9-19)27-23-14-17(7-13-22(23)25(28)29)6-12-21-15-30-16-24(31-21)18-4-2-1-3-5-18/h1-2,4,7-11,13-16,27H,3,5-6,12H2,(H,28,29)
InChIKeyXGYWTHCHQFLBNC-UHFFFAOYSA-N
XLogP6.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-benzothiophen-3-yl)ethyl]-2-(4-fluoroanilino)benzoic acid
CID 68960030
2-(4-chloroanilino)-4-(2-phenylethyl)benzoic acid
CID 68959417
2-[4-[3-(3,4-dimethylphenyl)propyl]anilino]-4-fluorobenzoic acid
CID 44571285
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
CID 68957993
3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
CID 69286887
2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
CID 25051400
4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid
CID 68962853
2-(2-methylanilino)-4-(2-phenylethyl)benzoic acid
CID 68963998
2-(4-fluoroanilino)-4-(4-fluoro-2-methylphenyl)benzoic acid
CID 68963266
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-[(2-anilino-4-pentylbenzoyl)amino]benzoic acid
CID 139801198

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
The IUPAC name of 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid (CID 68962164) is 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid.
What is the SMILES notation for 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
The canonical SMILES for 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid is O=C(O)c1ccc(CCC2=COC=C(C3=CC=CCC3)O2)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
The InChIKey is XGYWTHCHQFLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO4/c26-19-8-10-20(11-9-19)27-23-14-17(7-13-22(23)25(28)29)6-12-21-15-30-16-24(31-21)18-4-2-1-3-5-18/h1-2,4,7-11,13-16,27H,3,5-6,12H2,(H,28,29).
What are the key properties of 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid?
4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid has a molecular weight of 419.45 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethyl]-2-(4-fluoroanilino)benzoic acid is sourced from PubChem (CID 68962164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).