2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid

C31H31N3O5 — CID 123559213

IUPAC2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc2nnn(CC3CCC(C(=O)c4ccc(OCCCc5ccccc5)cc4)C3C(=O)O)c(=O)c2c1
InChIInChI=1S/C31H31N3O5/c1-20-9-16-27-26(18-20)30(36)34(33-32-27)19-23-12-15-25(28(23)31(37)38)29(35)22-10-13-24(14-11-22)39-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-11,13-14,16,18,23,25,28H,5,8,12,15,17,19H2,1H3,(H,37,38)
InChIKeyIYTGQFCZIVXHPR-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.72
Rot. Bonds10

About 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid

2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 123559213) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid
PubChem CID123559213
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid
SMILESCc1ccc2nnn(CC3CCC(C(=O)c4ccc(OCCCc5ccccc5)cc4)C3C(=O)O)c(=O)c2c1
InChIInChI=1S/C31H31N3O5/c1-20-9-16-27-26(18-20)30(36)34(33-32-27)19-23-12-15-25(28(23)31(37)38)29(35)22-10-13-24(14-11-22)39-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-11,13-14,16,18,23,25,28H,5,8,12,15,17,19H2,1H3,(H,37,38)
InChIKeyIYTGQFCZIVXHPR-UHFFFAOYSA-N
XLogP4.72
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid (CID 123559213) is 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid is Cc1ccc2nnn(CC3CCC(C(=O)c4ccc(OCCCc5ccccc5)cc4)C3C(=O)O)c(=O)c2c1.
What is the InChIKey of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is IYTGQFCZIVXHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-20-9-16-27-26(18-20)30(36)34(33-32-27)19-23-12-15-25(28(23)31(37)38)29(35)22-10-13-24(14-11-22)39-17-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-11,13-14,16,18,23,25,28H,5,8,12,15,17,19H2,1H3,(H,37,38).
What are the key properties of 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid?
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123559213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).