4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid

C25H25ClN2O5 — CID 66539562

IUPAC4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O5/c1-3-32-23-12-17(14-27-21-13-18(25(30)31)7-10-20(21)26)6-11-22(23)33-15-24(29)28-19-8-4-16(2)5-9-19/h4-13,27H,3,14-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyMWHRQEMPDQHZRB-UHFFFAOYSA-N
MW468.94 g/mol
LogP5.37
Rot. Bonds10

About 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid

4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (PubChem CID 66539562) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
PubChem CID66539562
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O5/c1-3-32-23-12-17(14-27-21-13-18(25(30)31)7-10-20(21)26)6-11-22(23)33-15-24(29)28-19-8-4-16(2)5-9-19/h4-13,27H,3,14-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyMWHRQEMPDQHZRB-UHFFFAOYSA-N
XLogP5.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid with MolForge

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Related Compounds

2-[4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539468
2-[4-[(4-acetamidoanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539076
2-[2-ethoxy-4-(methylaminomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 19589313
2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66528287
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126384345
2-[4-[[[(2S)-butan-2-yl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51993011
2-[4-[(5-chloro-2-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126254566
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
2-[5-bromo-4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66541523
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (CID 66539562) is 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The InChIKey is MWHRQEMPDQHZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-3-32-23-12-17(14-27-21-13-18(25(30)31)7-10-20(21)26)6-11-22(23)33-15-24(29)28-19-8-4-16(2)5-9-19/h4-13,27H,3,14-15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid has a molecular weight of 468.94 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 66539562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).