N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide

C24H23ClN2O6 — CID 3582011

IUPACN-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
SMILESCOc1ccc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H23ClN2O6/c1-13-6-18(7-14(2)22(13)25)33-12-17-8-15(4-5-21(17)32-3)11-26-27-24(31)16-9-19(28)23(30)20(29)10-16/h4-11,28-30H,12H2,1-3H3,(H,27,31)
InChIKeyQFTAWFSISYAPJK-UHFFFAOYSA-N
MW470.91 g/mol
LogP4.43
Rot. Bonds7

About N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide

N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide (PubChem CID 3582011) has the molecular formula C24H23ClN2O6 and a molecular weight of 470.91 g/mol. Its IUPAC name is N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
PubChem CID3582011
Molecular FormulaC24H23ClN2O6
Molecular Weight470.91 g/mol
Exact Mass470.12
IUPAC NameN-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
SMILESCOc1ccc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C24H23ClN2O6/c1-13-6-18(7-14(2)22(13)25)33-12-17-8-15(4-5-21(17)32-3)11-26-27-24(31)16-9-19(28)23(30)20(29)10-16/h4-11,28-30H,12H2,1-3H3,(H,27,31)
InChIKeyQFTAWFSISYAPJK-UHFFFAOYSA-N
XLogP4.43
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19660440
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 98091571
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[(Z)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-triethoxybenzamide
CID 6088368
N'-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
CID 4522719
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18281877
2-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 4654556
2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 17387507
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 6272239

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide (CID 3582011) is N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide is COc1ccc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
The InChIKey is QFTAWFSISYAPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O6/c1-13-6-18(7-14(2)22(13)25)33-12-17-8-15(4-5-21(17)32-3)11-26-27-24(31)16-9-19(28)23(30)20(29)10-16/h4-11,28-30H,12H2,1-3H3,(H,27,31).
What are the key properties of N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide?
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide has a molecular weight of 470.91 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 3582011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).