2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid

C20H23NO8 — CID 67862768

IUPAC2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(O)C(=O)O)cc1OC
InChIInChI=1S/C20H23NO8/c1-9-14(19(25)28-4)16(15(10(2)21-9)20(26)29-5)12-7-6-11(8-13(12)27-3)17(22)18(23)24/h6-8,16-17,21-22H,1-5H3,(H,23,24)
InChIKeyXMTZRCRVCLOLRJ-UHFFFAOYSA-N
MW405.40 g/mol
LogP1.39
Rot. Bonds6

About 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid

2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid (PubChem CID 67862768) has the molecular formula C20H23NO8 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid
PubChem CID67862768
Molecular FormulaC20H23NO8
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(O)C(=O)O)cc1OC
InChIInChI=1S/C20H23NO8/c1-9-14(19(25)28-4)16(15(10(2)21-9)20(26)29-5)12-7-6-11(8-13(12)27-3)17(22)18(23)24/h6-8,16-17,21-22H,1-5H3,(H,23,24)
InChIKeyXMTZRCRVCLOLRJ-UHFFFAOYSA-N
XLogP1.39
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid (CID 67862768) is 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(O)C(=O)O)cc1OC.
What is the InChIKey of 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is XMTZRCRVCLOLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO8/c1-9-14(19(25)28-4)16(15(10(2)21-9)20(26)29-5)12-7-6-11(8-13(12)27-3)17(22)18(23)24/h6-8,16-17,21-22H,1-5H3,(H,23,24).
What are the key properties of 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid?
2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 405.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-3-methoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 67862768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).