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

C28H31N3O5 — CID 123837689

IUPAC2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid
SMILESC=C(C1CCC(C(=O)c2ccc(OCCCCC)cc2)C1C(=O)O)n1nnc2ccc(C)cc2c1=O
InChIInChI=1S/C28H31N3O5/c1-4-5-6-15-36-20-10-8-19(9-11-20)26(32)22-13-12-21(25(22)28(34)35)18(3)31-27(33)23-16-17(2)7-14-24(23)29-30-31/h7-11,14,16,21-22,25H,3-6,12-13,15H2,1-2H3,(H,34,35)
InChIKeyQGWNBNHXAWDNNK-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.75
Rot. Bonds10

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

2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 123837689) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid
PubChem CID123837689
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid
SMILESC=C(C1CCC(C(=O)c2ccc(OCCCCC)cc2)C1C(=O)O)n1nnc2ccc(C)cc2c1=O
InChIInChI=1S/C28H31N3O5/c1-4-5-6-15-36-20-10-8-19(9-11-20)26(32)22-13-12-21(25(22)28(34)35)18(3)31-27(33)23-16-17(2)7-14-24(23)29-30-31/h7-11,14,16,21-22,25H,3-6,12-13,15H2,1-2H3,(H,34,35)
InChIKeyQGWNBNHXAWDNNK-UHFFFAOYSA-N
XLogP4.75
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.75
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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Related Compounds

2-trimethylsilylethyl 2-(4-hexoxybenzoyl)-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 123832425
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-(3-phenylpropoxy)benzoyl]cyclopentane-1-carboxylic acid
CID 123559213
2-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]-5-[4-[(3-methylphenyl)methoxy]benzoyl]cyclopentane-1-carboxylic acid
CID 123653390
2-trimethylsilylethyl (1S,2S,5R)-2-[4-(cyclopentylmethoxy)benzoyl]-5-[(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylate
CID 140768479
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
CID 123583418
2-[4-(cyclopropylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 123958195
2-[4-(cyclobutylmethoxy)benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 126482078
2-[4-[2-(oxan-4-yl)ethoxy]benzoyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 123493710
(1S,2S,5R)-2-[4-[(3,4-dichlorophenyl)methoxy]benzoyl]-5-[[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 118428079
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
benzotriazol-1-yl-[4-[4-[1-(4-hexoxyphenyl)piperidin-4-yl]piperazin-1-yl]phenyl]methanone
CID 56996781
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid (CID 123837689) is 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid is C=C(C1CCC(C(=O)c2ccc(OCCCCC)cc2)C1C(=O)O)n1nnc2ccc(C)cc2c1=O.
What is the InChIKey of 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is QGWNBNHXAWDNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-5-6-15-36-20-10-8-19(9-11-20)26(32)22-13-12-21(25(22)28(34)35)18(3)31-27(33)23-16-17(2)7-14-24(23)29-30-31/h7-11,14,16,21-22,25H,3-6,12-13,15H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid?
2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 489.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethenyl]-5-(4-pentoxybenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 123837689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).