2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H41NO5 — CID 158655871

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 158655871) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 158655871
• Molecular Formula: C34H41NO5
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.30
• IUPAC Name: 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(NC(=O)CCCCc2ccccc2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C34H41NO5/c1-22-20-27(35-29(36)16-10-9-14-24-12-7-6-8-13-24)23(2)31(32(33(37)38)40-34(3,4)5)30(22)26-17-18-28-25(21-26)15-11-19-39-28/h6-8,12-13,17-18,20-21,32H,9-11,14-16,19H2,1-5H3,(H,35,36)(H,37,38)
• InChIKey: ICCZSBHRSFYCRA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 158655871) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NC(=O)CCCCc2ccccc2)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ICCZSBHRSFYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-22-20-27(35-29(36)16-10-9-14-24-12-7-6-8-13-24)23(2)31(32(33(37)38)40-34(3,4)5)30(22)26-17-18-28-25(21-26)15-11-19-39-28/h6-8,12-13,17-18,20-21,32H,9-11,14-16,19H2,1-5H3,(H,35,36)(H,37,38).

What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 543.70 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 158655871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).