2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

C31H34N2O4 — CID 154595527

IUPAC2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
SMILESCCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC)CCOc4ccc(OC)cc4)C=C3)C2=O)cc1
InChIInChI=1S/C31H34N2O4/c1-5-32(6-2)24-12-8-22(9-13-24)28-30(34)29(31(28)35)23-10-14-25(15-11-23)33(7-3)20-21-37-27-18-16-26(36-4)17-19-27/h8-19H,5-7,20-21H2,1-4H3
InChIKeyCGPGNTMNXVKEOG-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.17
Rot. Bonds10

About 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate

2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (PubChem CID 154595527) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
PubChem CID154595527
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
SMILESCCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC)CCOc4ccc(OC)cc4)C=C3)C2=O)cc1
InChIInChI=1S/C31H34N2O4/c1-5-32(6-2)24-12-8-22(9-13-24)28-30(34)29(31(28)35)23-10-14-25(15-11-23)33(7-3)20-21-37-27-18-16-26(36-4)17-19-27/h8-19H,5-7,20-21H2,1-4H3
InChIKeyCGPGNTMNXVKEOG-UHFFFAOYSA-N
XLogP4.17
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-(4-methoxyphenyl)-3-oxocyclobuten-1-olate
CID 14848538
4-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-2-[4-(4-methyl-N-pentylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 100988800
[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
CID 87545980
2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 154595452
2-[4-(diethylamino)-2-methylphenyl]-4-[4-[2-[4-[2-(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyethoxy]-4-oxobutanoyl]oxyethyl-propan-2-ylazaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 162464861
N,N-diethyl-4-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]aniline
CID 59296852
3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584571
N,N-diethyl-4-[(4-methoxyphenyl)diazenyl]aniline
CID 10589059
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110593192
2-[4-(dibutylamino)phenyl]-4-(4-dibutylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3-sulfanylidenecyclobutene-1-thiolate
CID 102193736
2-[4-[ethyl(octadecyl)amino]phenyl]-4-[4-[ethyl(octadecyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobutan-1-olate
CID 101177654
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate (CID 154595527) is 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is CCN(CC)c1ccc(C2=C([O-])C(=C3C=CC(=[N+](CC)CCOc4ccc(OC)cc4)C=C3)C2=O)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
The InChIKey is CGPGNTMNXVKEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-5-32(6-2)24-12-8-22(9-13-24)28-30(34)29(31(28)35)23-10-14-25(15-11-23)33(7-3)20-21-37-27-18-16-26(36-4)17-19-27/h8-19H,5-7,20-21H2,1-4H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate?
2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate has a molecular weight of 498.62 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 154595527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).