3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one

C22H26N2O2 — CID 25265100

IUPAC3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one
SMILESCCCCCn1nc(-c2cccc(C(C)(C)O)c2)c(=O)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-4-5-8-14-24-19-13-7-6-12-18(19)21(25)20(23-24)16-10-9-11-17(15-16)22(2,3)26/h6-7,9-13,15,26H,4-5,8,14H2,1-3H3
InChIKeyNJUWRTOQXMQNNB-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.48
Rot. Bonds6

About 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one

3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one (PubChem CID 25265100) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one.

Molecular Properties

Compound Name3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one
PubChem CID25265100
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one
SMILESCCCCCn1nc(-c2cccc(C(C)(C)O)c2)c(=O)c2ccccc21
InChIInChI=1S/C22H26N2O2/c1-4-5-8-14-24-19-13-7-6-12-18(19)21(25)20(23-24)16-10-9-11-17(15-16)22(2,3)26/h6-7,9-13,15,26H,4-5,8,14H2,1-3H3
InChIKeyNJUWRTOQXMQNNB-UHFFFAOYSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-nonylindazol-3-amine
CID 63489930
2-butyl-4-(3-chlorophenyl)phthalazin-1-one
CID 86166030
1-butyl-3-phenyl-5-(trifluoromethyl)indazole
CID 69431115
N-(2-methylbut-3-en-2-yl)-1-pentylindazole-3-carboxamide
CID 123429310
2-hexyl-5,6-diphenylpyridazin-3-one
CID 10882161
1-butylindazol-3-amine
CID 62686774
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
5-benzyl-2-pentylpyrazolo[4,3-c]quinolin-3-one
CID 12016990
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
(1-butylindazol-3-yl)-(4-methylnaphthalen-1-yl)methanone
CID 170857562
N'-(3-methyl-3-phenylbutanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 60596220
N-[2-(3-carbamoylphenyl)propan-2-yl]-1-(5-fluoropentyl)indazole-3-carboxamide
CID 156818007

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one?
The IUPAC name of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one (CID 25265100) is 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one.
What is the SMILES notation for 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one?
The canonical SMILES for 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one is CCCCCn1nc(-c2cccc(C(C)(C)O)c2)c(=O)c2ccccc21.
What is the InChIKey of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one?
The InChIKey is NJUWRTOQXMQNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-4-5-8-14-24-19-13-7-6-12-18(19)21(25)20(23-24)16-10-9-11-17(15-16)22(2,3)26/h6-7,9-13,15,26H,4-5,8,14H2,1-3H3.
What are the key properties of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one?
3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one has a molecular weight of 350.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxypropan-2-yl)phenyl]-1-pentylcinnolin-4-one is sourced from PubChem (CID 25265100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).