4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol

C27H24N3O3+ — CID 135615069

IUPAC4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2c/c(=N\Nc3ccc4ccccc4[nH+]3)c3c(C)cc(C)cc3o2)ccc1O
InChIInChI=1S/C27H23N3O3/c1-16-12-17(2)27-21(29-30-26-11-9-18-6-4-5-7-20(18)28-26)15-23(33-25(27)13-16)19-8-10-22(31)24(14-19)32-3/h4-15,31H,1-3H3,(H,28,30)/p+1/b29-21+
InChIKeyKSJOVGLWNFFDIH-XHLNEMQHSA-O
MW438.51 g/mol
LogP5.33
Rot. Bonds4

About 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol

4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol (PubChem CID 135615069) has the molecular formula C27H24N3O3+ and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
PubChem CID135615069
Molecular FormulaC27H24N3O3+
Molecular Weight438.51 g/mol
Exact Mass438.18
IUPAC Name4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2c/c(=N\Nc3ccc4ccccc4[nH+]3)c3c(C)cc(C)cc3o2)ccc1O
InChIInChI=1S/C27H23N3O3/c1-16-12-17(2)27-21(29-30-26-11-9-18-6-4-5-7-20(18)28-26)15-23(33-25(27)13-16)19-8-10-22(31)24(14-19)32-3/h4-15,31H,1-3H3,(H,28,30)/p+1/b29-21+
InChIKeyKSJOVGLWNFFDIH-XHLNEMQHSA-O
XLogP5.33
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol
CID 135752356
4-[(4E)-5,7-dimethyl-4-(quinazolin-4-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135684360
2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-phenylchromen-4-imine
CID 7729859
(NE)-N-[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]hydroxylamine
CID 6871166
2-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-5,7-dimethylchromen-4-imine
CID 7729878
4-[(4E)-4-hydroxyimino-6,8-dimethylchromen-2-yl]-2-methoxyphenol
CID 135821399
2-[2-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]ethoxy]ethanol
CID 7729855
4-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 20998885
4-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]benzenesulfonamide
CID 20998884
methyl 2-[(E)-[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 20998888
(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(1,3-thiazol-2-yl)chromen-4-imine
CID 20998887
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol (CID 135615069) is 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol is COc1cc(-c2c/c(=N\Nc3ccc4ccccc4[nH+]3)c3c(C)cc(C)cc3o2)ccc1O.
What is the InChIKey of 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol?
The InChIKey is KSJOVGLWNFFDIH-XHLNEMQHSA-O. The full InChI is InChI=1S/C27H23N3O3/c1-16-12-17(2)27-21(29-30-26-11-9-18-6-4-5-7-20(18)28-26)15-23(33-25(27)13-16)19-8-10-22(31)24(14-19)32-3/h4-15,31H,1-3H3,(H,28,30)/p+1/b29-21+.
What are the key properties of 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol?
4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol has a molecular weight of 438.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135615069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).