2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid

C23H20ClNO5 — CID 110076790

IUPAC2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1O
InChIInChI=1S/C23H20ClNO5/c24-19-11-6-10-18(23(28)29)22(19)30-15-21(27)25(13-16-7-2-1-3-8-16)14-17-9-4-5-12-20(17)26/h1-12,26H,13-15H2,(H,28,29)
InChIKeyPDMKEEDXWBFIDE-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.35
Rot. Bonds8

About 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid

2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid (PubChem CID 110076790) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid
PubChem CID110076790
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Name2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1O
InChIInChI=1S/C23H20ClNO5/c24-19-11-6-10-18(23(28)29)22(19)30-15-21(27)25(13-16-7-2-1-3-8-16)14-17-9-4-5-12-20(17)26/h1-12,26H,13-15H2,(H,28,29)
InChIKeyPDMKEEDXWBFIDE-UHFFFAOYSA-N
XLogP4.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[benzyl-[(4-chlorophenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076822
2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110076933
3-chloro-2-[2-[2-(2-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160992
2-[2-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-bromo-3-methoxybenzoic acid
CID 110160983
5-chloro-2-[2-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076938
2-(2-anilino-2-oxoethoxy)-3-chlorobenzoic acid
CID 115955933
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
2-[2-[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]-2-oxoethoxy]-5-chlorobenzoic acid
CID 110076904
3-fluoro-2-[2-[(4-methoxyphenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110076967
N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
N-(2-chlorophenyl)-N-[(2-hydroxyphenyl)methyl]-2-phenoxyacetamide
CID 2320337

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid?
The IUPAC name of 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid (CID 110076790) is 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid.
What is the SMILES notation for 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid?
The canonical SMILES for 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid is O=C(O)c1cccc(Cl)c1OCC(=O)N(Cc1ccccc1)Cc1ccccc1O.
What is the InChIKey of 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid?
The InChIKey is PDMKEEDXWBFIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5/c24-19-11-6-10-18(23(28)29)22(19)30-15-21(27)25(13-16-7-2-1-3-8-16)14-17-9-4-5-12-20(17)26/h1-12,26H,13-15H2,(H,28,29).
What are the key properties of 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid?
2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid has a molecular weight of 425.87 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-[(2-hydroxyphenyl)methyl]amino]-2-oxoethoxy]-3-chlorobenzoic acid is sourced from PubChem (CID 110076790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).