(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one

C39H33N2O7+ — CID 159511428

IUPAC(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one
SMILESC=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Oc5cc(OC)ccc5N4CCO)=C3O)oc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C39H32N2O7/c1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(46-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)44)21-36-40(17-18-42)32-15-13-28(45-2)19-34(32)47-36/h3-16,19-22,42H,1,17-18,23-24H2,2H3/p+1
InChIKeyAGFHLJYXWIANCF-UHFFFAOYSA-O
MW641.70 g/mol
LogP6.51
Rot. Bonds11

About (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one

(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one (PubChem CID 159511428) has the molecular formula C39H33N2O7+ and a molecular weight of 641.70 g/mol. Its IUPAC name is (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one
PubChem CID159511428
Molecular FormulaC39H33N2O7+
Molecular Weight641.70 g/mol
Exact Mass641.23
IUPAC Name(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one
SMILESC=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Oc5cc(OC)ccc5N4CCO)=C3O)oc3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C39H32N2O7/c1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(46-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)44)21-36-40(17-18-42)32-15-13-28(45-2)19-34(32)47-36/h3-16,19-22,42H,1,17-18,23-24H2,2H3/p+1
InChIKeyAGFHLJYXWIANCF-UHFFFAOYSA-O
XLogP6.51
TPSA105.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one with MolForge

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Related Compounds

(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3,3-dimethyl-5-phenylmethoxyindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-(2-hydroxyethyl)-5-methoxy-3,3-dimethylindol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one
CID 159436766
ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate
CID 162177809
3-benzyl-2-methyl-6-phenylmethoxy-1,3-benzothiazol-3-ium;2-bromoethanol;1-(bromomethyl)-4-ethenylbenzene;(4Z)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]methyl]cyclobut-2-en-1-one;2-ethylthiophene;6-methoxy-2-methyl-1,3-benzothiazole;2-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-6-phenylmethoxy-1,3-benzothiazole;tetrabromide
CID 161341321
(4Z)-4-[(3-benzyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-benzylsulfanyl-2-[(Z)-[1-ethyl-3-(2-hydroxyethyl)benzimidazol-2-ylidene]methyl]cyclobut-2-en-1-one
CID 153467470
1-ethenyl-4-[(3-methoxyphenyl)methoxy]benzene
CID 142732471
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
CID 155761946
(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 6317829
3-hydroxy-7-methoxy-4-phenylmethoxychromen-2-one
CID 22402268
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
6-[(4-ethenylphenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4602392

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one (CID 159511428) is (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one is C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/Oc5cc(OC)ccc5N4CCO)=C3O)oc3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one?
The InChIKey is AGFHLJYXWIANCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H32N2O7/c1-3-25-9-11-26(12-10-25)23-41-33-16-14-29(46-24-27-7-5-4-6-8-27)20-35(33)48-37(41)22-31-38(43)30(39(31)44)21-36-40(17-18-42)32-15-13-28(45-2)19-34(32)47-36/h3-16,19-22,42H,1,17-18,23-24H2,2H3/p+1.
What are the key properties of (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one?
(4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one has a molecular weight of 641.70 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[(4-ethenylphenyl)methyl]-6-phenylmethoxy-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-hydroxy-2-[(E)-[3-(2-hydroxyethyl)-6-methoxy-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one is sourced from PubChem (CID 159511428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).