(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H33NO4 — CID 118563032

About (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563032) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563032
• Molecular Formula: C31H33NO4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c(C)c2c2ccccc12
• InChI: InChI=1S/C31H33NO4/c1-17-25(21-13-14-24-20(16-21)10-9-15-35-24)27(29(30(33)34)36-31(4,5)6)18(2)28-26(17)23-12-8-7-11-22(23)19(3)32-28/h7-8,11-14,16,29H,9-10,15H2,1-6H3,(H,33,34)/t29-/m0/s1
• InChIKey: VRFLEXZVVUYDSN-LJAQVGFWSA-N
• XLogP: 7.25
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563032) is (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c(C)c2c2ccccc12.

What is the InChIKey of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VRFLEXZVVUYDSN-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33NO4/c1-17-25(21-13-14-24-20(16-21)10-9-15-35-24)27(29(30(33)34)36-31(4,5)6)18(2)28-26(17)23-12-8-7-11-22(23)19(3)32-28/h7-8,11-14,16,29H,9-10,15H2,1-6H3,(H,33,34)/t29-/m0/s1.

What are the key properties of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 483.61 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).