3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid

C37H45NO8 — CID 51002855

About 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid

3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid (PubChem CID 51002855) has the molecular formula C37H45NO8 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid
• PubChem CID: 51002855
• Molecular Formula: C37H45NO8
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.31
• IUPAC Name: 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid
• SMILES: COc1cc(-c2cn(CCc3ccc(OC)c(OC(C)C)c3)c(C(=O)O)c2-c2ccc(OC(C)C)c(OC)c2)ccc1OC(C)C
• InChI: InChI=1S/C37H45NO8/c1-22(2)44-30-14-11-26(19-32(30)42-8)28-21-38(17-16-25-10-13-29(41-7)34(18-25)46-24(5)6)36(37(39)40)35(28)27-12-15-31(45-23(3)4)33(20-27)43-9/h10-15,18-24H,16-17H2,1-9H3,(H,39,40)
• InChIKey: FOHWLGYGHMEYGQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 97.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid?

The IUPAC name of 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid (CID 51002855) is 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid is COc1cc(-c2cn(CCc3ccc(OC)c(OC(C)C)c3)c(C(=O)O)c2-c2ccc(OC(C)C)c(OC)c2)ccc1OC(C)C.

What is the InChIKey of 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid?

The InChIKey is FOHWLGYGHMEYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO8/c1-22(2)44-30-14-11-26(19-32(30)42-8)28-21-38(17-16-25-10-13-29(41-7)34(18-25)46-24(5)6)36(37(39)40)35(28)27-12-15-31(45-23(3)4)33(20-27)43-9/h10-15,18-24H,16-17H2,1-9H3,(H,39,40).

What are the key properties of 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid?

3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid has a molecular weight of 631.77 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-bis(3-methoxy-4-propan-2-yloxyphenyl)-1-[2-(4-methoxy-3-propan-2-yloxyphenyl)ethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 51002855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).