5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid

C25H24BrClN2O5 — CID 66541311

IUPAC5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H24BrClN2O5/c1-3-33-22-10-16(13-28-18-8-9-21(27)19(11-18)25(31)32)20(26)12-23(22)34-14-24(30)29-17-6-4-15(2)5-7-17/h4-12,28H,3,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyLAFVDGQBGYUYOZ-UHFFFAOYSA-N
MW547.83 g/mol
LogP6.14
Rot. Bonds10

About 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid

5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid (PubChem CID 66541311) has the molecular formula C25H24BrClN2O5 and a molecular weight of 547.83 g/mol. Its IUPAC name is 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
PubChem CID66541311
Molecular FormulaC25H24BrClN2O5
Molecular Weight547.83 g/mol
Exact Mass546.06
IUPAC Name5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
SMILESCCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H24BrClN2O5/c1-3-33-22-10-16(13-28-18-8-9-21(27)19(11-18)25(31)32)20(26)12-23(22)34-14-24(30)29-17-6-4-15(2)5-7-17/h4-12,28H,3,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyLAFVDGQBGYUYOZ-UHFFFAOYSA-N
XLogP6.14
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.83
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544533
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542946
2-[5-bromo-4-[(3,4-dimethylanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543096
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538401
2-[5-bromo-4-(ethylaminomethyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535177
2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539550
2-[5-bromo-2-ethoxy-4-[[(1-ethyltetrazol-5-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66541135
2-[5-chloro-4-[(2,4-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541717
2-[5-chloro-2-ethoxy-4-[(2-methylbutan-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531982
2-[5-chloro-2-ethoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66532030
2-[5-chloro-2-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66531995

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid (CID 66541311) is 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid is CCOc1cc(CNc2ccc(Cl)c(C(=O)O)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
The InChIKey is LAFVDGQBGYUYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O5/c1-3-33-22-10-16(13-28-18-8-9-21(27)19(11-18)25(31)32)20(26)12-23(22)34-14-24(30)29-17-6-4-15(2)5-7-17/h4-12,28H,3,13-14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid?
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid has a molecular weight of 547.83 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 66541311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).