methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate

C22H26ClNO7 — CID 57050897

IUPACmethyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate
SMILESCCOC(=O)C(O)(Cc1c(Cl)ccc(C(=O)OC)c1C)C(O)COCc1ccccn1
InChIInChI=1S/C22H26ClNO7/c1-4-31-21(27)22(28,19(25)13-30-12-15-7-5-6-10-24-15)11-17-14(2)16(20(26)29-3)8-9-18(17)23/h5-10,19,25,28H,4,11-13H2,1-3H3
InChIKeyXUXAWYXIPKUJFE-UHFFFAOYSA-N
MW451.90 g/mol
LogP2.24
Rot. Bonds10

About methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate

methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate (PubChem CID 57050897) has the molecular formula C22H26ClNO7 and a molecular weight of 451.90 g/mol. Its IUPAC name is methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate
PubChem CID57050897
Molecular FormulaC22H26ClNO7
Molecular Weight451.90 g/mol
Exact Mass451.14
IUPAC Namemethyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate
SMILESCCOC(=O)C(O)(Cc1c(Cl)ccc(C(=O)OC)c1C)C(O)COCc1ccccn1
InChIInChI=1S/C22H26ClNO7/c1-4-31-21(27)22(28,19(25)13-30-12-15-7-5-6-10-24-15)11-17-14(2)16(20(26)29-3)8-9-18(17)23/h5-10,19,25,28H,4,11-13H2,1-3H3
InChIKeyXUXAWYXIPKUJFE-UHFFFAOYSA-N
XLogP2.24
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate with MolForge

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Related Compounds

[(4E)-2-(hydroxymethyl)-5-oxo-4-(pyridin-2-ylmethylidene)oxolan-2-yl]methyl 4-chlorobenzoate
CID 145974536
US10323029, Generic formula 52612 IB
CID 121264368
Rotoxamine Tartrate
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6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl 4-chlorobenzoate
CID 2824419
2-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;2,3-dihydroxybutanedioic acid
CID 20057073
[4-Chloro-3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
CID 57713121
tert-Butyl 2,4-dichloro-3-((2-pyridyl)(hydroxymethyl))benzoate
CID 10926273
6-(2-chloro-5-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
CID 18185602
6-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
CID 18401137
6-(2-chloro-4,5-dimethylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
CID 22336861
6-(2-chloro-6-ethyl-4-methylphenyl)-4-hydroxy-3-methyl-2-pyridin-2-yl-2H-pyran-5-one
CID 23510831
2-(6-Chloro-2,3-dimethylphenyl)-5-methyl-6-pyridin-2-yloxane-3,4-dione
CID 53952567

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate?
The IUPAC name of methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate (CID 57050897) is methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate is CCOC(=O)C(O)(Cc1c(Cl)ccc(C(=O)OC)c1C)C(O)COCc1ccccn1.
What is the InChIKey of methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate?
The InChIKey is XUXAWYXIPKUJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO7/c1-4-31-21(27)22(28,19(25)13-30-12-15-7-5-6-10-24-15)11-17-14(2)16(20(26)29-3)8-9-18(17)23/h5-10,19,25,28H,4,11-13H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate?
methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate has a molecular weight of 451.90 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2-ethoxycarbonyl-2,3-dihydroxy-4-(pyridin-2-ylmethoxy)butyl]-2-methylbenzoate is sourced from PubChem (CID 57050897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).