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

C31H34ClNO5 — CID 90380241

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

methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380241) has the molecular formula C31H34ClNO5 and a molecular weight of 536.07 g/mol. Its IUPAC name is methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90380241
• Molecular Formula: C31H34ClNO5
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.21
• IUPAC Name: methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)c(NC(=O)c2ccc(Cl)cc2)cc(C)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C31H34ClNO5/c1-18-16-24(33-29(34)20-9-12-23(32)13-10-20)19(2)27(28(30(35)36-6)38-31(3,4)5)26(18)22-11-14-25-21(17-22)8-7-15-37-25/h9-14,16-17,28H,7-8,15H2,1-6H3,(H,33,34)
• InChIKey: MQEGJVLTAVWMMI-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380241) is methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c(NC(=O)c2ccc(Cl)cc2)cc(C)c1-c1ccc2c(c1)CCCO2.

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

The InChIKey is MQEGJVLTAVWMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO5/c1-18-16-24(33-29(34)20-9-12-23(32)13-10-20)19(2)27(28(30(35)36-6)38-31(3,4)5)26(18)22-11-14-25-21(17-22)8-7-15-37-25/h9-14,16-17,28H,7-8,15H2,1-6H3,(H,33,34).

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

methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 536.07 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).