4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate

C19H17NO3 — CID 14848538

IUPAC4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate
SMILESCOc1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1
InChIInChI=1S/C19H17NO3/c1-20(2)14-8-4-12(5-9-14)16-18(21)17(19(16)22)13-6-10-15(23-3)11-7-13/h4-11H,1-3H3
InChIKeyUURUYKOTNUWSEN-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.49
Rot. Bonds2

About 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate

4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate (PubChem CID 14848538) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate
PubChem CID14848538
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate
SMILESCOc1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1
InChIInChI=1S/C19H17NO3/c1-20(2)14-8-4-12(5-9-14)16-18(21)17(19(16)22)13-6-10-15(23-3)11-7-13/h4-11H,1-3H3
InChIKeyUURUYKOTNUWSEN-UHFFFAOYSA-N
XLogP1.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 154595527
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
2,5-dihydroxy-3-(4-hydroxyphenyl)-6-(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 139590812
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione
CID 53495227
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
2-[4-(dimethylamino)-2-methoxyphenyl]-4-(4-dimethylazaniumylidene-2-methoxycyclohexa-2,5-dien-1-yl)-3-oxocyclobuten-1-olate;2-[4-(dimethylamino)phenyl]-4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate;(4Z)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 159893944
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
(4-methoxyphenyl)-methyl-oxoazanium
CID 143688246
(5Z)-5-ethylidene-2-(4-methoxyphenyl)-3-methylcyclopent-2-en-1-one
CID 10421306

Frequently Asked Questions

What is the IUPAC name of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate?
The IUPAC name of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate (CID 14848538) is 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate.
What is the SMILES notation for 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate?
The canonical SMILES for 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate is COc1ccc(C2=C([O-])C(=C3C=CC(=[N+](C)C)C=C3)C2=O)cc1.
What is the InChIKey of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate?
The InChIKey is UURUYKOTNUWSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-20(2)14-8-4-12(5-9-14)16-18(21)17(19(16)22)13-6-10-15(23-3)11-7-13/h4-11H,1-3H3.
What are the key properties of 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate?
4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate has a molecular weight of 307.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 14848538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).