2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid

C35H38FNO3 — CID 24822099

IUPAC2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cccc(F)c4C(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C35H38FNO3/c1-5-26(6-2)27-13-17-31(18-14-27)37(24(3)4)22-25-9-7-10-29(21-25)28-15-19-32(20-16-28)40-23-30-11-8-12-33(36)34(30)35(38)39/h7-21,24,26H,5-6,22-23H2,1-4H3,(H,38,39)
InChIKeySPCFRHVXZBYZIC-UHFFFAOYSA-N
MW539.69 g/mol
LogP9.09
Rot. Bonds12

About 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid

2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid (PubChem CID 24822099) has the molecular formula C35H38FNO3 and a molecular weight of 539.69 g/mol. Its IUPAC name is 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
PubChem CID24822099
Molecular FormulaC35H38FNO3
Molecular Weight539.69 g/mol
Exact Mass539.28
IUPAC Name2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cccc(F)c4C(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C35H38FNO3/c1-5-26(6-2)27-13-17-31(18-14-27)37(24(3)4)22-25-9-7-10-29(21-25)28-15-19-32(20-16-28)40-23-30-11-8-12-33(36)34(30)35(38)39/h7-21,24,26H,5-6,22-23H2,1-4H3,(H,38,39)
InChIKeySPCFRHVXZBYZIC-UHFFFAOYSA-N
XLogP9.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid (CID 24822099) is 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid is CCC(CC)c1ccc(N(Cc2cccc(-c3ccc(OCc4cccc(F)c4C(=O)O)cc3)c2)C(C)C)cc1.
What is the InChIKey of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The InChIKey is SPCFRHVXZBYZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FNO3/c1-5-26(6-2)27-13-17-31(18-14-27)37(24(3)4)22-25-9-7-10-29(21-25)28-15-19-32(20-16-28)40-23-30-11-8-12-33(36)34(30)35(38)39/h7-21,24,26H,5-6,22-23H2,1-4H3,(H,38,39).
What are the key properties of 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid has a molecular weight of 539.69 g/mol, XLogP of 9.09, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24822099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).