3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid

C23H20BrCl2NO4 — CID 66542134

IUPAC3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2Cl)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H20BrCl2NO4/c1-2-30-21-10-16(12-27-20-9-14(23(28)29)7-8-19(20)26)17(24)11-22(21)31-13-15-5-3-4-6-18(15)25/h3-11,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyMZVBRXIHVCXDTC-UHFFFAOYSA-N
MW525.23 g/mol
LogP7.04
Rot. Bonds9

About 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid

3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid (PubChem CID 66542134) has the molecular formula C23H20BrCl2NO4 and a molecular weight of 525.23 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
PubChem CID66542134
Molecular FormulaC23H20BrCl2NO4
Molecular Weight525.23 g/mol
Exact Mass523.00
IUPAC Name3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2Cl)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H20BrCl2NO4/c1-2-30-21-10-16(12-27-20-9-14(23(28)29)7-8-19(20)26)17(24)11-22(21)31-13-15-5-3-4-6-18(15)25/h3-11,27H,2,12-13H2,1H3,(H,28,29)
InChIKeyMZVBRXIHVCXDTC-UHFFFAOYSA-N
XLogP7.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66542133
3-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66542047
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66534210
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methylaniline
CID 66542051
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66542093
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66541112
3-[(2-chloro-4,5-diethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 66541685
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 66532864

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid (CID 66542134) is 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2Cl)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid?
The InChIKey is MZVBRXIHVCXDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4/c1-2-30-21-10-16(12-27-20-9-14(23(28)29)7-8-19(20)26)17(24)11-22(21)31-13-15-5-3-4-6-18(15)25/h3-11,27H,2,12-13H2,1H3,(H,28,29).
What are the key properties of 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid?
3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid has a molecular weight of 525.23 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 66542134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).