2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

C27H29N3O5 — CID 123250445

About 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 123250445) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 123250445
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(c1ccc(OCC2CCCC2)cc1)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)O
• InChI: InChI=1S/C27H29N3O5/c31-25(18-9-12-20(13-10-18)35-16-17-5-1-2-6-17)22-14-11-19(24(22)27(33)34)15-30-26(32)21-7-3-4-8-23(21)28-29-30/h3-4,7-10,12-13,17,19,22,24H,1-2,5-6,11,14-16H2,(H,33,34)
• InChIKey: INENJAQAPJJVLS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 111.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 123250445) is 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(OCC2CCCC2)cc1)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)O.

What is the InChIKey of 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

The InChIKey is INENJAQAPJJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c31-25(18-9-12-20(13-10-18)35-16-17-5-1-2-6-17)22-14-11-19(24(22)27(33)34)15-30-26(32)21-7-3-4-8-23(21)28-29-30/h3-4,7-10,12-13,17,19,22,24H,1-2,5-6,11,14-16H2,(H,33,34).

What are the key properties of 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclopentylmethoxy)benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123250445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).