methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate

C23H21ClN2O5 — CID 54506147

IUPACmethyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)cc(OCCN(C(=O)OCc2ccccc2)c2ccncc2)c1
InChIInChI=1S/C23H21ClN2O5/c1-29-22(27)18-13-19(24)15-21(14-18)30-12-11-26(20-7-9-25-10-8-20)23(28)31-16-17-5-3-2-4-6-17/h2-10,13-15H,11-12,16H2,1H3
InChIKeyYFVSLNIMFBVCJT-UHFFFAOYSA-N
MW440.88 g/mol
LogP4.74
Rot. Bonds8

About methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate

methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate (PubChem CID 54506147) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate
PubChem CID54506147
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Namemethyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate
SMILESCOC(=O)c1cc(Cl)cc(OCCN(C(=O)OCc2ccccc2)c2ccncc2)c1
InChIInChI=1S/C23H21ClN2O5/c1-29-22(27)18-13-19(24)15-21(14-18)30-12-11-26(20-7-9-25-10-8-20)23(28)31-16-17-5-3-2-4-6-17/h2-10,13-15H,11-12,16H2,1H3
InChIKeyYFVSLNIMFBVCJT-UHFFFAOYSA-N
XLogP4.74
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
5-chloro-2-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoic acid
CID 57291322
2-[3-chloro-5-(dipropylcarbamoyl)phenoxy]ethyl-pyridin-4-ylcarbamic acid
CID 18348957
methyl 3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]ethoxy]benzoate
CID 54123993
methyl 3-[but-3-enyl(phenylmethoxycarbonyl)amino]-5-methoxybenzoate
CID 68541742
1-[3-chloro-5-[2-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-4-ylamino]ethoxy]benzoyl]piperidine-2-carboxylic acid
CID 18348866
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
benzyl N-prop-2-ynyl-N-pyridin-4-ylcarbamate
CID 126531984
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate?
The IUPAC name of methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate (CID 54506147) is methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate.
What is the SMILES notation for methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate?
The canonical SMILES for methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate is COC(=O)c1cc(Cl)cc(OCCN(C(=O)OCc2ccccc2)c2ccncc2)c1.
What is the InChIKey of methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate?
The InChIKey is YFVSLNIMFBVCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-29-22(27)18-13-19(24)15-21(14-18)30-12-11-26(20-7-9-25-10-8-20)23(28)31-16-17-5-3-2-4-6-17/h2-10,13-15H,11-12,16H2,1H3.
What are the key properties of methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate?
methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate has a molecular weight of 440.88 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[2-[phenylmethoxycarbonyl(pyridin-4-yl)amino]ethoxy]benzoate is sourced from PubChem (CID 54506147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).