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

C30H35NO4 — CID 59578627

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 59578627) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 59578627
• Molecular Formula: C30H35NO4
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.26
• IUPAC Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1C
• InChI: InChI=1S/C30H35NO4/c1-17-10-11-23(15-18(17)2)27-19(3)25(22-12-13-24-21(16-22)9-8-14-34-24)26(20(4)31-27)28(29(32)33)35-30(5,6)7/h10-13,15-16,28H,8-9,14H2,1-7H3,(H,32,33)/t28-/m0/s1
• InChIKey: TZKHFYHUFIQJEK-NDEPHWFRSA-N
• XLogP: 6.92
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 59578627) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1C.

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

The InChIKey is TZKHFYHUFIQJEK-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35NO4/c1-17-10-11-23(15-18(17)2)27-19(3)25(22-12-13-24-21(16-22)9-8-14-34-24)26(20(4)31-27)28(29(32)33)35-30(5,6)7/h10-13,15-16,28H,8-9,14H2,1-7H3,(H,32,33)/t28-/m0/s1.

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 473.61 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 59578627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).