(2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile

C33H24N3O5+ — CID 173496909

IUPAC(2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile
SMILESCOc1ccc(C2=C/C(=C(/C#N)C3=C(O)/C(=C(/C#N)c4cc[n+](C)cc4)C3=O)C=C(c3ccccc3)O2)cc1OC
InChIInChI=1S/C33H23N3O5/c1-36-13-11-20(12-14-36)24(18-34)30-32(37)31(33(30)38)25(19-35)23-16-27(21-7-5-4-6-8-21)41-28(17-23)22-9-10-26(39-2)29(15-22)40-3/h4-17H,1-3H3/p+1/b25-23-
InChIKeyIPGUPGUCKRVCII-BZZOAKBMSA-O
MW542.57 g/mol
LogP5.13
Rot. Bonds6

About (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile

(2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile (PubChem CID 173496909) has the molecular formula C33H24N3O5+ and a molecular weight of 542.57 g/mol. Its IUPAC name is (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile
PubChem CID173496909
Molecular FormulaC33H24N3O5+
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC Name(2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile
SMILESCOc1ccc(C2=C/C(=C(/C#N)C3=C(O)/C(=C(/C#N)c4cc[n+](C)cc4)C3=O)C=C(c3ccccc3)O2)cc1OC
InChIInChI=1S/C33H23N3O5/c1-36-13-11-20(12-14-36)24(18-34)30-32(37)31(33(30)38)25(19-35)23-16-27(21-7-5-4-6-8-21)41-28(17-23)22-9-10-26(39-2)29(15-22)40-3/h4-17H,1-3H3/p+1/b25-23-
InChIKeyIPGUPGUCKRVCII-BZZOAKBMSA-O
XLogP5.13
TPSA116.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile?
The IUPAC name of (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile (CID 173496909) is (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile?
The canonical SMILES for (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile is COc1ccc(C2=C/C(=C(/C#N)C3=C(O)/C(=C(/C#N)c4cc[n+](C)cc4)C3=O)C=C(c3ccccc3)O2)cc1OC.
What is the InChIKey of (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile?
The InChIKey is IPGUPGUCKRVCII-BZZOAKBMSA-O. The full InChI is InChI=1S/C33H23N3O5/c1-36-13-11-20(12-14-36)24(18-34)30-32(37)31(33(30)38)25(19-35)23-16-27(21-7-5-4-6-8-21)41-28(17-23)22-9-10-26(39-2)29(15-22)40-3/h4-17H,1-3H3/p+1/b25-23-.
What are the key properties of (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile?
(2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile has a molecular weight of 542.57 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[(E)-cyano-[2-(3,4-dimethoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-2-(1-methylpyridin-1-ium-4-yl)acetonitrile is sourced from PubChem (CID 173496909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).