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

C33H34N2O4 — CID 90645044

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90645044) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90645044
• Molecular Formula: C33H34N2O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.25
• IUPAC Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(-c2ccc(-c3ccncc3)cc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H34N2O4/c1-20-28(26-12-13-27-25(19-26)7-6-18-38-27)29(31(32(36)37)39-33(3,4)5)21(2)35-30(20)24-10-8-22(9-11-24)23-14-16-34-17-15-23/h8-17,19,31H,6-7,18H2,1-5H3,(H,36,37)/t31-/m0/s1
• InChIKey: UJFPIBNJRKYTAR-HKBQPEDESA-N
• XLogP: 7.36
• TPSA: 81.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90645044) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-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)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2ccc(-c3ccncc3)cc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is UJFPIBNJRKYTAR-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N2O4/c1-20-28(26-12-13-27-25(19-26)7-6-18-38-27)29(31(32(36)37)39-33(3,4)5)21(2)35-30(20)24-10-8-22(9-11-24)23-14-16-34-17-15-23/h8-17,19,31H,6-7,18H2,1-5H3,(H,36,37)/t31-/m0/s1.

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 522.65 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90645044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).