4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid

C25H26BrNO4 — CID 22105519

IUPAC4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1N(CC)Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H26BrNO4/c1-3-27(22-12-10-19(25(28)29)15-24(22)30-4-2)16-20-14-21(26)11-13-23(20)31-17-18-8-6-5-7-9-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,29)
InChIKeyLSBXFRXICHONJC-UHFFFAOYSA-N
MW484.39 g/mol
LogP6.15
Rot. Bonds10

About 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid

4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid (PubChem CID 22105519) has the molecular formula C25H26BrNO4 and a molecular weight of 484.39 g/mol. Its IUPAC name is 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
PubChem CID22105519
Molecular FormulaC25H26BrNO4
Molecular Weight484.39 g/mol
Exact Mass483.10
IUPAC Name4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1N(CC)Cc1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C25H26BrNO4/c1-3-27(22-12-10-19(25(28)29)15-24(22)30-4-2)16-20-14-21(26)11-13-23(20)31-17-18-8-6-5-7-9-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,29)
InChIKeyLSBXFRXICHONJC-UHFFFAOYSA-N
XLogP6.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 22622546
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
4-[(N-ethyl-2-phenylmethoxyanilino)methyl]benzoic acid
CID 22675483
N,N-dibenzyl-4-bromo-2-ethoxyaniline
CID 70557842
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
3-tert-butyl-4-[ethyl-[(2-phenylmethoxyphenyl)methyl]amino]-2-fluorobenzoic acid
CID 70290247
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-N-propylsulfonylpyridine-3-carboxamide
CID 22105639
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate
CID 54448458
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
6-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
CID 22105645
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid?
The IUPAC name of 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid (CID 22105519) is 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1N(CC)Cc1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid?
The InChIKey is LSBXFRXICHONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4/c1-3-27(22-12-10-19(25(28)29)15-24(22)30-4-2)16-20-14-21(26)11-13-23(20)31-17-18-8-6-5-7-9-18/h5-15H,3-4,16-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid?
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid has a molecular weight of 484.39 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid is sourced from PubChem (CID 22105519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).