2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H31ClFNO4 — CID 90377460

About 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377460) has the molecular formula C29H31ClFNO4 and a molecular weight of 512.02 g/mol. Its IUPAC name is 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90377460
• Molecular Formula: C29H31ClFNO4
• Molecular Weight: 512.02 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2ccc(F)c(Cl)c2)c(N)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C29H31ClFNO4/c1-15-23(18-9-11-22-17(13-18)7-6-12-35-22)25(27(28(33)34)36-29(3,4)5)16(2)26(32)24(15)19-8-10-21(31)20(30)14-19/h8-11,13-14,27H,6-7,12,32H2,1-5H3,(H,33,34)
• InChIKey: GBAZJBSLEQGSPB-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.02
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377460) is 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc(F)c(Cl)c2)c(N)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is GBAZJBSLEQGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFNO4/c1-15-23(18-9-11-22-17(13-18)7-6-12-35-22)25(27(28(33)34)36-29(3,4)5)16(2)26(32)24(15)19-8-10-21(31)20(30)14-19/h8-11,13-14,27H,6-7,12,32H2,1-5H3,(H,33,34).

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

2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 512.02 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-4-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).