2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid

C27H26ClNO4 — CID 132767641

About 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid

2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid (PubChem CID 132767641) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid
• PubChem CID: 132767641
• Molecular Formula: C27H26ClNO4
• Molecular Weight: 463.96 g/mol
• Exact Mass: 463.16
• IUPAC Name: 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid
• SMILES: CC1(Cc2ccccc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1
• InChI: InChI=1S/C27H26ClNO4/c1-27(16-19-6-3-2-4-7-19)13-12-21-15-22(10-11-24(21)33-27)26(32)29(18-25(30)31)17-20-8-5-9-23(28)14-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,30,31)
• InChIKey: KVFZRYKZRFZOOI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.96
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid?

The IUPAC name of 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid (CID 132767641) is 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid?

The canonical SMILES for 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid is CC1(Cc2ccccc2)CCc2cc(C(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1.

What is the InChIKey of 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid?

The InChIKey is KVFZRYKZRFZOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-27(16-19-6-3-2-4-7-19)13-12-21-15-22(10-11-24(21)33-27)26(32)29(18-25(30)31)17-20-8-5-9-23(28)14-20/h2-11,14-15H,12-13,16-18H2,1H3,(H,30,31).

What are the key properties of 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid?

2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 463.96 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 132767641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).