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

C30H32ClNO5 — CID 90380324

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

2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380324) has the molecular formula C30H32ClNO5 and a molecular weight of 522.04 g/mol. Its IUPAC name is 2-[5-[(2-chlorobenzoyl)amino]-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-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 90380324
• Molecular Formula: C30H32ClNO5
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(NC(=O)c2ccccc2Cl)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C30H32ClNO5/c1-17-15-23(32-28(33)21-10-6-7-11-22(21)31)18(2)26(27(29(34)35)37-30(3,4)5)25(17)20-12-13-24-19(16-20)9-8-14-36-24/h6-7,10-13,15-16,27H,8-9,14H2,1-5H3,(H,32,33)(H,34,35)
• InChIKey: UFZRWLPQAZHIJZ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-chlorobenzoyl)amino]-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-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380324) is 2-[5-[(2-chlorobenzoyl)amino]-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-[(2-chlorobenzoyl)amino]-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-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NC(=O)c2ccccc2Cl)c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is UFZRWLPQAZHIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO5/c1-17-15-23(32-28(33)21-10-6-7-11-22(21)31)18(2)26(27(29(34)35)37-30(3,4)5)25(17)20-12-13-24-19(16-20)9-8-14-36-24/h6-7,10-13,15-16,27H,8-9,14H2,1-5H3,(H,32,33)(H,34,35).

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

2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 522.04 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).