5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid

C22H19ClN2O5 — CID 57291322

IUPAC5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCCN(C(=O)OCc1ccccc1)c1ccncc1
InChIInChI=1S/C22H19ClN2O5/c23-17-6-7-20(19(14-17)21(26)27)29-13-12-25(18-8-10-24-11-9-18)22(28)30-15-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,26,27)
InChIKeyDPCBDSHLBVQZEV-UHFFFAOYSA-N
MW426.86 g/mol
LogP4.66
Rot. Bonds8

About 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid

5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid (PubChem CID 57291322) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid
PubChem CID57291322
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1OCCN(C(=O)OCc1ccccc1)c1ccncc1
InChIInChI=1S/C22H19ClN2O5/c23-17-6-7-20(19(14-17)21(26)27)29-13-12-25(18-8-10-24-11-9-18)22(28)30-15-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,26,27)
InChIKeyDPCBDSHLBVQZEV-UHFFFAOYSA-N
XLogP4.66
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate
CID 54506147
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
2-(4-chloro-N-phenylmethoxycarbonylanilino)acetic acid
CID 60825920
5-chloro-2-[2-(2,5-dichlorophenoxy)ethoxy]benzoic acid
CID 20988301
5-chloro-2-propoxybenzoic acid;tungsten
CID 58176462
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
5-chloro-2-[2-[2-(dimethylamino)ethoxy]ethoxy]benzoic acid
CID 67057095
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid (CID 57291322) is 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid is O=C(O)c1cc(Cl)ccc1OCCN(C(=O)OCc1ccccc1)c1ccncc1.
What is the InChIKey of 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid?
The InChIKey is DPCBDSHLBVQZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c23-17-6-7-20(19(14-17)21(26)27)29-13-12-25(18-8-10-24-11-9-18)22(28)30-15-16-4-2-1-3-5-16/h1-11,14H,12-13,15H2,(H,26,27).
What are the key properties of 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid?
5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid has a molecular weight of 426.86 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 57291322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).