1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C38H38ClNO9 — CID 118435149

About 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid

1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 118435149) has the molecular formula C38H38ClNO9 and a molecular weight of 688.17 g/mol. Its IUPAC name is 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 118435149
• Molecular Formula: C38H38ClNO9
• Molecular Weight: 688.17 g/mol
• Exact Mass: 687.22
• IUPAC Name: 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: COc1ccc(C(=O)O)cc1COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)c(Cl)cc1CN1CCCCC1C(=O)O
• InChI: InChI=1S/C38H38ClNO9/c1-23-26(6-5-7-29(23)24-9-12-33-36(18-24)47-15-14-46-33)21-49-35-19-34(48-22-28-16-25(37(41)42)10-11-32(28)45-2)27(17-30(35)39)20-40-13-4-3-8-31(40)38(43)44/h5-7,9-12,16-19,31H,3-4,8,13-15,20-22H2,1-2H3,(H,41,42)(H,43,44)
• InChIKey: PHJDMVXTMGKWHA-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 123.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.17
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 118435149) is 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is COc1ccc(C(=O)O)cc1COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)c(Cl)cc1CN1CCCCC1C(=O)O.

What is the InChIKey of 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is PHJDMVXTMGKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClNO9/c1-23-26(6-5-7-29(23)24-9-12-33-36(18-24)47-15-14-46-33)21-49-35-19-34(48-22-28-16-25(37(41)42)10-11-32(28)45-2)27(17-30(35)39)20-40-13-4-3-8-31(40)38(43)44/h5-7,9-12,16-19,31H,3-4,8,13-15,20-22H2,1-2H3,(H,41,42)(H,43,44).

What are the key properties of 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid?

1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 688.17 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(5-carboxy-2-methoxyphenyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 118435149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).