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

C31H30FNO3 — CID 24821342

IUPAC5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(N(Cc2cccc(-c3ccc(OCc4ccc(F)cc4C(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C31H30FNO3/c1-21(2)33(28-13-7-22(3)8-14-28)19-23-5-4-6-25(17-23)24-10-15-29(16-11-24)36-20-26-9-12-27(32)18-30(26)31(34)35/h4-18,21H,19-20H2,1-3H3,(H,34,35)
InChIKeyHWLBKXGUNJIWDM-UHFFFAOYSA-N
MW483.58 g/mol
LogP7.49
Rot. Bonds9

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

5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid (PubChem CID 24821342) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
PubChem CID24821342
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Name5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(N(Cc2cccc(-c3ccc(OCc4ccc(F)cc4C(=O)O)cc3)c2)C(C)C)cc1
InChIInChI=1S/C31H30FNO3/c1-21(2)33(28-13-7-22(3)8-14-28)19-23-5-4-6-25(17-23)24-10-15-29(16-11-24)36-20-26-9-12-27(32)18-30(26)31(34)35/h4-18,21H,19-20H2,1-3H3,(H,34,35)
InChIKeyHWLBKXGUNJIWDM-UHFFFAOYSA-N
XLogP7.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 57.49
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 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid (CID 24821342) is 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid is Cc1ccc(N(Cc2cccc(-c3ccc(OCc4ccc(F)cc4C(=O)O)cc3)c2)C(C)C)cc1.
What is the InChIKey of 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
The InChIKey is HWLBKXGUNJIWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-21(2)33(28-13-7-22(3)8-14-28)19-23-5-4-6-25(17-23)24-10-15-29(16-11-24)36-20-26-9-12-27(32)18-30(26)31(34)35/h4-18,21H,19-20H2,1-3H3,(H,34,35).
What are the key properties of 5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid?
5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid has a molecular weight of 483.58 g/mol, XLogP of 7.49, 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-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 24821342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).