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

C24H23ClN2O5 — CID 66539102

IUPAC2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCOc1cccc(CNc2ccc(C(=O)O)c(Cl)c2)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H23ClN2O5/c1-15-6-8-17(9-7-15)27-22(28)14-32-23-16(4-3-5-21(23)31-2)13-26-18-10-11-19(24(29)30)20(25)12-18/h3-12,26H,13-14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNUBIEHPDHJVZJY-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.98
Rot. Bonds9

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

2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (PubChem CID 66539102) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
PubChem CID66539102
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Name2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
SMILESCOc1cccc(CNc2ccc(C(=O)O)c(Cl)c2)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H23ClN2O5/c1-15-6-8-17(9-7-15)27-22(28)14-32-23-16(4-3-5-21(23)31-2)13-26-18-10-11-19(24(29)30)20(25)12-18/h3-12,26H,13-14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNUBIEHPDHJVZJY-UHFFFAOYSA-N
XLogP4.98
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid
CID 66539319
2-[2-(hydroxymethyl)-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 45371710
2-[2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66538843
2-[3-bromo-2-[(3-chloro-4-methylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543803
2-[2-(anilinomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 66538833
2-[5-chloro-4-[(4-fluoroanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66542345
2-chloro-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059764
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
2-(2-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 675575
2-[3-bromo-2-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66543478
5-[[2-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66541311
2-[2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126212904

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid (CID 66539102) is 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is COc1cccc(CNc2ccc(C(=O)O)c(Cl)c2)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
The InChIKey is NUBIEHPDHJVZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-15-6-8-17(9-7-15)27-22(28)14-32-23-16(4-3-5-21(23)31-2)13-26-18-10-11-19(24(29)30)20(25)12-18/h3-12,26H,13-14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid?
2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid has a molecular weight of 454.91 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-methoxy-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 66539102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).