3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid

C27H30FNO3 — CID 70290247

IUPAC3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid
SMILESCCN(Cc1ccccc1OCc1ccccc1)c1ccc(C(=O)O)c(F)c1C(C)(C)C
InChIInChI=1S/C27H30FNO3/c1-5-29(22-16-15-21(26(30)31)25(28)24(22)27(2,3)4)17-20-13-9-10-14-23(20)32-18-19-11-7-6-8-12-19/h6-16H,5,17-18H2,1-4H3,(H,30,31)
InChIKeyIDTJNNCDGXOVDX-UHFFFAOYSA-N
MW435.54 g/mol
LogP6.43
Rot. Bonds8

About 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid

3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid (PubChem CID 70290247) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid
PubChem CID70290247
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid
SMILESCCN(Cc1ccccc1OCc1ccccc1)c1ccc(C(=O)O)c(F)c1C(C)(C)C
InChIInChI=1S/C27H30FNO3/c1-5-29(22-16-15-21(26(30)31)25(28)24(22)27(2,3)4)17-20-13-9-10-14-23(20)32-18-19-11-7-6-8-12-19/h6-16H,5,17-18H2,1-4H3,(H,30,31)
InChIKeyIDTJNNCDGXOVDX-UHFFFAOYSA-N
XLogP6.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
CID 22675483
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
methyl 4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoate
CID 22675546
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
(2,3,4,5,6-pentafluorophenyl) 2-(2-phenylmethoxyphenyl)acetate
CID 87805473
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
3-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987653
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
1-tert-butyl-4-[(2-ethylphenoxy)methyl]benzene
CID 60627116
2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
CID 151630765

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid (CID 70290247) is 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid is CCN(Cc1ccccc1OCc1ccccc1)c1ccc(C(=O)O)c(F)c1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid?
The InChIKey is IDTJNNCDGXOVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-5-29(22-16-15-21(26(30)31)25(28)24(22)27(2,3)4)17-20-13-9-10-14-23(20)32-18-19-11-7-6-8-12-19/h6-16H,5,17-18H2,1-4H3,(H,30,31).
What are the key properties of 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid?
3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid has a molecular weight of 435.54 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 70290247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).