4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

C21H17NO4 — CID 10545599

IUPAC4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#CCn2c3ccccc3c3ccccc32)C1=O
InChIInChI=1S/C21H17NO4/c1-25-18-19(23)21(24,20(18)26-2)12-7-13-22-16-10-5-3-8-14(16)15-9-4-6-11-17(15)22/h3-6,8-11,24H,13H2,1-2H3
InChIKeyCJAGJHNKTRNMHK-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.62
Rot. Bonds3

About 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 10545599) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID10545599
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#CCn2c3ccccc3c3ccccc32)C1=O
InChIInChI=1S/C21H17NO4/c1-25-18-19(23)21(24,20(18)26-2)12-7-13-22-16-10-5-3-8-14(16)15-9-4-6-11-17(15)22/h3-6,8-11,24H,13H2,1-2H3
InChIKeyCJAGJHNKTRNMHK-UHFFFAOYSA-N
XLogP2.62
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-but-2-ynylacridin-9-one
CID 14709355
methyl 2-carbazol-9-ylacetate
CID 3745219
9-(5-carbazol-9-ylpenta-1,3-diynyl)carbazole
CID 101225046
5-(4,4-diethoxybut-2-ynyl)phenanthridin-6-one
CID 139044978
10-[(3,5-dimethoxyphenyl)methyl]acridin-9-one
CID 25141164
9-(10-carbazol-9-yldeca-4,6-diynyl)carbazole;9-(6-carbazol-9-ylhexa-2,4-diynyl)carbazole
CID 22759893
4-methyl-10-(4-phenoxybut-2-ynyl)acridin-9-one
CID 10383439
carbazol-9-ylmethyl propanoate
CID 122502701
methyl 4-carbazol-9-yl-2-methylidenebutanoate
CID 155804383
methyl 2-[3-(2-methoxy-2-oxoethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 1265260
1-[(2R)-3-carbazol-9-yl-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 39984194
ethane;9-hydroxycarbazole
CID 153391260

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (CID 10545599) is 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is COC1=C(OC)C(O)(C#CCn2c3ccccc3c3ccccc32)C1=O.
What is the InChIKey of 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is CJAGJHNKTRNMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-25-18-19(23)21(24,20(18)26-2)12-7-13-22-16-10-5-3-8-14(16)15-9-4-6-11-17(15)22/h3-6,8-11,24H,13H2,1-2H3.
What are the key properties of 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 347.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10545599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).