2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid

C20H20ClNO7 — CID 14271878

IUPAC2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid
SMILESCCOC(=O)c1c(COCC(=O)O)nc(C)c(C(=O)OC)c1-c1ccccc1Cl
InChIInChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyWYLSEDHKQJBUIA-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.27
Rot. Bonds8

About 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid

2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid (PubChem CID 14271878) has the molecular formula C20H20ClNO7 and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid
PubChem CID14271878
Molecular FormulaC20H20ClNO7
Molecular Weight421.83 g/mol
Exact Mass421.09
IUPAC Name2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid
SMILESCCOC(=O)c1c(COCC(=O)O)nc(C)c(C(=O)OC)c1-c1ccccc1Cl
InChIInChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24)
InChIKeyWYLSEDHKQJBUIA-UHFFFAOYSA-N
XLogP3.27
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(carboxymethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid
CID 14271881
5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate
CID 15950893
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methylpyridine-3-carboxylate
CID 14271910
ethyl 2-amino-4-[(2-chlorophenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851197
copper;1,2-dichlorobenzene;2-ethoxyacetic acid
CID 174669659
ethyl 5-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 141465693
ethyl 4-(2-chlorophenyl)-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 22105943
ethyl 2-chloro-4-phenylcyclohepta[b]pyrrole-3-carboxylate
CID 10519135
5-O-methyl 3-O-(2-methylpropyl) 4-(2-aminophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 155908669
methyl 5-cyano-4-(2,6-dichlorophenyl)-2-(methoxymethyl)-6-methylpyridine-3-carboxylate
CID 68800566
methyl 3-amino-4-(2-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 82087785

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid (CID 14271878) is 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid is CCOC(=O)c1c(COCC(=O)O)nc(C)c(C(=O)OC)c1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid?
The InChIKey is WYLSEDHKQJBUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO7/c1-4-29-20(26)18-14(9-28-10-15(23)24)22-11(2)16(19(25)27-3)17(18)12-7-5-6-8-13(12)21/h5-8H,4,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid?
2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid has a molecular weight of 421.83 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-2-pyridinyl]methoxy]acetic acid is sourced from PubChem (CID 14271878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).