(4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C44H45N2O4+ — CID 53250098

IUPAC(4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccc5c(OC)cccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1c(OC)cccc21
InChIInChI=1S/C44H44N2O4/c1-9-11-23-45-33-21-19-27-29(15-13-17-35(27)49-7)39(33)43(3,4)37(45)25-31-41(47)32(42(31)48)26-38-44(5,6)40-30-16-14-18-36(50-8)28(30)20-22-34(40)46(38)24-12-10-2/h9-10,13-22,25-26H,1-2,11-12,23-24H2,3-8H3/p+1
InChIKeyOJVAZFUNBCJHPT-UHFFFAOYSA-O
MW665.85 g/mol
LogP9.54
Rot. Bonds10

About (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 53250098) has the molecular formula C44H45N2O4+ and a molecular weight of 665.85 g/mol. Its IUPAC name is (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID53250098
Molecular FormulaC44H45N2O4+
Molecular Weight665.85 g/mol
Exact Mass665.34
IUPAC Name(4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESC=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccc5c(OC)cccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1c(OC)cccc21
InChIInChI=1S/C44H44N2O4/c1-9-11-23-45-33-21-19-27-29(15-13-17-35(27)49-7)39(33)43(3,4)37(45)25-31-41(47)32(42(31)48)26-38-44(5,6)40-30-16-14-18-36(50-8)28(30)20-22-34(40)46(38)24-12-10-2/h9-10,13-22,25-26H,1-2,11-12,23-24H2,3-8H3/p+1
InChIKeyOJVAZFUNBCJHPT-UHFFFAOYSA-O
XLogP9.54
TPSA62.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.85
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one with MolForge

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Related Compounds

(4Z)-4-[(3-but-3-enyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;(4Z)-2-[(E)-[3-but-3-enyl-6-(hydroxymethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one;4-[(1-but-3-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(3,3-dimethyl-1-prop-2-enylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one;tribromide
CID 157400453
(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonic acid
CID 91868354
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
(5Z)-5-[(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1-dimethyl-3-octylbenzo[e]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
CID 59687361
3-[(2Z)-5-chloro-2-[[(3Z)-3-[[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium;ethane
CID 169145268
6-[(2Z)-2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoic acid
CID 169488379
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
(4Z)-4-[[3-[3-(4-acetyl-3-carboxybenzoyl)oxypropyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]methylidene]-2-[(E)-[3-(3-methoxypropyl)-1,1-dimethylbenzo[e]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 140867908
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide
CID 90444298

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 53250098) is (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is C=CCCN1/C(=C/C2=C(O)/C(=C\C3=[N+](CCC=C)c4ccc5c(OC)cccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1c(OC)cccc21.
What is the InChIKey of (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is OJVAZFUNBCJHPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H44N2O4/c1-9-11-23-45-33-21-19-27-29(15-13-17-35(27)49-7)39(33)43(3,4)37(45)25-31-41(47)32(42(31)48)26-38-44(5,6)40-30-16-14-18-36(50-8)28(30)20-22-34(40)46(38)24-12-10-2/h9-10,13-22,25-26H,1-2,11-12,23-24H2,3-8H3/p+1.
What are the key properties of (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 665.85 g/mol, XLogP of 9.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-but-3-enyl-6-methoxy-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 53250098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).