4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol

C22H18Cl2N4O3 — CID 135715907

IUPAC4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2c/c(=N\Nc3nc(C)cc(C)n3)c3cc(Cl)cc(Cl)c3o2)ccc1O
InChIInChI=1S/C22H18Cl2N4O3/c1-11-6-12(2)26-22(25-11)28-27-17-10-19(13-4-5-18(29)20(7-13)30-3)31-21-15(17)8-14(23)9-16(21)24/h4-10,29H,1-3H3,(H,25,26,28)/b27-17+
InChIKeyMFOVNWSNDUZLHA-WPWMEQJKSA-N
MW457.32 g/mol
LogP5.46
Rot. Bonds4

About 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol

4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol (PubChem CID 135715907) has the molecular formula C22H18Cl2N4O3 and a molecular weight of 457.32 g/mol. Its IUPAC name is 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol
PubChem CID135715907
Molecular FormulaC22H18Cl2N4O3
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC Name4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2c/c(=N\Nc3nc(C)cc(C)n3)c3cc(Cl)cc(Cl)c3o2)ccc1O
InChIInChI=1S/C22H18Cl2N4O3/c1-11-6-12(2)26-22(25-11)28-27-17-10-19(13-4-5-18(29)20(7-13)30-3)31-21-15(17)8-14(23)9-16(21)24/h4-10,29H,1-3H3,(H,25,26,28)/b27-17+
InChIKeyMFOVNWSNDUZLHA-WPWMEQJKSA-N
XLogP5.46
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[6,8-dichloro-2-(4-methoxyphenyl)chromen-4-ylidene]amino]aniline
CID 7730821
4-[(4E)-4-hydroxyimino-6,8-dimethylchromen-2-yl]-2-methoxyphenol
CID 135821399
N-[(E)-[2-(4-chlorophenyl)-7-methylchromen-4-ylidene]amino]-4,6-dimethylpyrimidin-2-amine
CID 6300670
4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135615069
4-[(4E)-5,7-dimethyl-4-(quinazolin-4-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135684360
4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol
CID 135752356
6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 1267930
(NZ)-N-[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]hydroxylamine
CID 7730706
2-[[2-[[2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-ylidene]amino]acetyl]amino]acetic acid;perchloric acid
CID 135777406
8-chloro-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 154647308
8-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 165429824
2-(4-hydroxy-3-methoxyphenyl)-6-phenylpyran-4-one
CID 10880922

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol (CID 135715907) is 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol is COc1cc(-c2c/c(=N\Nc3nc(C)cc(C)n3)c3cc(Cl)cc(Cl)c3o2)ccc1O.
What is the InChIKey of 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol?
The InChIKey is MFOVNWSNDUZLHA-WPWMEQJKSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3/c1-11-6-12(2)26-22(25-11)28-27-17-10-19(13-4-5-18(29)20(7-13)30-3)31-21-15(17)8-14(23)9-16(21)24/h4-10,29H,1-3H3,(H,25,26,28)/b27-17+.
What are the key properties of 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol?
4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol has a molecular weight of 457.32 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-6,8-dichloro-4-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]chromen-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135715907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).