5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid

C30H28FNO3 — CID 24821495

IUPAC5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCC(C)N(Cc1cccc(-c2ccc(OCc3ccc(F)cc3C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C30H28FNO3/c1-21(2)32(27-9-4-3-5-10-27)19-22-7-6-8-24(17-22)23-12-15-28(16-13-23)35-20-25-11-14-26(31)18-29(25)30(33)34/h3-18,21H,19-20H2,1-2H3,(H,33,34)
InChIKeyBWPSCKREMAYQFE-UHFFFAOYSA-N
MW469.56 g/mol
LogP7.18
Rot. Bonds9

About 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid

5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid (PubChem CID 24821495) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
PubChem CID24821495
Molecular FormulaC30H28FNO3
Molecular Weight469.56 g/mol
Exact Mass469.21
IUPAC Name5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCC(C)N(Cc1cccc(-c2ccc(OCc3ccc(F)cc3C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C30H28FNO3/c1-21(2)32(27-9-4-3-5-10-27)19-22-7-6-8-24(17-22)23-12-15-28(16-13-23)35-20-25-11-14-26(31)18-29(25)30(33)34/h3-18,21H,19-20H2,1-2H3,(H,33,34)
InChIKeyBWPSCKREMAYQFE-UHFFFAOYSA-N
XLogP7.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

5-fluoro-2-[(4-methylphenoxy)methyl]benzoic acid
CID 63292702
4-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid
CID 24821825
2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzaldehyde
CID 143643859
5-chloro-2-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]benzoic acid
CID 24821897
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
5-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 55173092
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
5-[[3-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
CID 24821641
5-fluoro-2-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 63292655
5-fluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)benzoic acid
CID 66277273
2-[(4-ethylphenoxy)methyl]-4-fluorobenzoic acid
CID 107908458
5-fluoro-2-[[2-(hydroxymethyl)phenoxy]methyl]benzoic acid
CID 63679246

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid (CID 24821495) is 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid is CC(C)N(Cc1cccc(-c2ccc(OCc3ccc(F)cc3C(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The InChIKey is BWPSCKREMAYQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO3/c1-21(2)32(27-9-4-3-5-10-27)19-22-7-6-8-24(17-22)23-12-15-28(16-13-23)35-20-25-11-14-26(31)18-29(25)30(33)34/h3-18,21H,19-20H2,1-2H3,(H,33,34).
What are the key properties of 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid has a molecular weight of 469.56 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24821495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).