7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one

C26H23N3O3 — CID 634637

IUPAC7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one
SMILESCCCCOc1cc2nn(-c3ccc4cc(-c5ccccc5)c(=O)oc4c3)nc2cc1C
InChIInChI=1S/C26H23N3O3/c1-3-4-12-31-24-16-23-22(13-17(24)2)27-29(28-23)20-11-10-19-14-21(18-8-6-5-7-9-18)26(30)32-25(19)15-20/h5-11,13-16H,3-4,12H2,1-2H3
InChIKeyJMSUKSPHFGUCQV-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.68
Rot. Bonds6

About 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one

7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one (PubChem CID 634637) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one
PubChem CID634637
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one
SMILESCCCCOc1cc2nn(-c3ccc4cc(-c5ccccc5)c(=O)oc4c3)nc2cc1C
InChIInChI=1S/C26H23N3O3/c1-3-4-12-31-24-16-23-22(13-17(24)2)27-29(28-23)20-11-10-19-14-21(18-8-6-5-7-9-18)26(30)32-25(19)15-20/h5-11,13-16H,3-4,12H2,1-2H3
InChIKeyJMSUKSPHFGUCQV-UHFFFAOYSA-N
XLogP5.68
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluorescent brightener 236
CID 633683
2H-1-Benzopyran-2-one, 7-(4-methyl-5-phenyl-2H-1,2,3-triazol-2-yl)-3-phenyl-
CID 88194
(6-Methoxybenzotriazol-1-yl) benzoate
CID 51041598
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
2(3-Ethyl-4-acetoxyphenyl)2h benzotriazole
CID 102011487
[2H-Naphtho(1.2-d)-triazol-2-yl]-3-phenylcumarin
CID 87708471
Benzotriazolyl coumarin
CID 88365553
3-[3-Tert-butyl-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 138600014
6-Benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
CID 58676102
2(3-Vinyl-4-acetoxyphenyl)2h-benzotriazole
CID 102011489
7-(5-Butoxy-6-methyl-2H-benzotriazol-2-yl)-3-phenyl-2-benzopyrone
CID 85465
2-[2-[4-(5-Methoxy-6-methylbenzotriazol-2-yl)phenyl]ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 170847900

Frequently Asked Questions

What is the IUPAC name of 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one?
The IUPAC name of 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one (CID 634637) is 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one.
What is the SMILES notation for 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one?
The canonical SMILES for 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one is CCCCOc1cc2nn(-c3ccc4cc(-c5ccccc5)c(=O)oc4c3)nc2cc1C.
What is the InChIKey of 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one?
The InChIKey is JMSUKSPHFGUCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-4-12-31-24-16-23-22(13-17(24)2)27-29(28-23)20-11-10-19-14-21(18-8-6-5-7-9-18)26(30)32-25(19)15-20/h5-11,13-16H,3-4,12H2,1-2H3.
What are the key properties of 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one?
7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one has a molecular weight of 425.49 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-butoxy-6-methylbenzotriazol-2-yl)-3-phenylchromen-2-one is sourced from PubChem (CID 634637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).