2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid

C34H42N2O6 — CID 21253776

About 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid

2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid (PubChem CID 21253776) has the molecular formula C34H42N2O6 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid
• PubChem CID: 21253776
• Molecular Formula: C34H42N2O6
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.30
• IUPAC Name: 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CC(=O)O)CCC3)cc1
• InChI: InChI=1S/C34H42N2O6/c1-39-32-8-3-2-6-28(32)24-40-18-5-19-41-29-13-11-26(12-14-29)30-15-16-35-21-33(30)42-23-25-9-10-27-7-4-17-36(22-34(37)38)31(27)20-25/h2-3,6,8-14,20,30,33,35H,4-5,7,15-19,21-24H2,1H3,(H,37,38)
• InChIKey: ZFKXEWKIQLZFNU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid?

The IUPAC name of 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid (CID 21253776) is 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid?

The canonical SMILES for 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid is COc1ccccc1COCCCOc1ccc(C2CCNCC2OCc2ccc3c(c2)N(CC(=O)O)CCC3)cc1.

What is the InChIKey of 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid?

The InChIKey is ZFKXEWKIQLZFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O6/c1-39-32-8-3-2-6-28(32)24-40-18-5-19-41-29-13-11-26(12-14-29)30-15-16-35-21-33(30)42-23-25-9-10-27-7-4-17-36(22-34(37)38)31(27)20-25/h2-3,6,8-14,20,30,33,35H,4-5,7,15-19,21-24H2,1H3,(H,37,38).

What are the key properties of 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid?

2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid has a molecular weight of 574.72 g/mol, XLogP of 5.18, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinolin-1-yl]acetic acid is sourced from PubChem (CID 21253776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).