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

C23H21ClN2O4 — CID 66539319

IUPAC2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCc1ccc(NC(=O)COc2ccc(CNc3ccc(C(=O)O)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-15-2-6-17(7-3-15)26-22(27)14-30-19-9-4-16(5-10-19)13-25-18-8-11-20(23(28)29)21(24)12-18/h2-12,25H,13-14H2,1H3,(H,26,27)(H,28,29)
InChIKeySEIHSZRWLBARSQ-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.98
Rot. Bonds8

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

2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (PubChem CID 66539319) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
PubChem CID66539319
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCc1ccc(NC(=O)COc2ccc(CNc3ccc(C(=O)O)c(Cl)c3)cc2)cc1
InChIInChI=1S/C23H21ClN2O4/c1-15-2-6-17(7-3-15)26-22(27)14-30-19-9-4-16(5-10-19)13-25-18-8-11-20(23(28)29)21(24)12-18/h2-12,25H,13-14H2,1H3,(H,26,27)(H,28,29)
InChIKeySEIHSZRWLBARSQ-UHFFFAOYSA-N
XLogP4.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(4-methylphenoxy)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982175
2-[4-[(2,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539227
2-[4-[(4-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126272760
2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539102
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059025
2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539538
2-[4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126267882
2-chloro-4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 28677426
2-[4-[(2-chloroanilino)methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126274200
2-[4-(anilinomethyl)-2-chlorophenoxy]-N-(4-methylphenyl)acetamide
CID 4593347
N-(4-methylphenyl)-2-[4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]acetamide
CID 66539248

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (CID 66539319) is 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is Cc1ccc(NC(=O)COc2ccc(CNc3ccc(C(=O)O)c(Cl)c3)cc2)cc1.
What is the InChIKey of 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The InChIKey is SEIHSZRWLBARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-15-2-6-17(7-3-15)26-22(27)14-30-19-9-4-16(5-10-19)13-25-18-8-11-20(23(28)29)21(24)12-18/h2-12,25H,13-14H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid has a molecular weight of 424.88 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 66539319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).