4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide

C23H21ClN2O4 — CID 18281877

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)cc1O
InChIInChI=1S/C23H21ClN2O4/c1-15-11-19(8-9-20(15)24)30-14-16-3-6-18(7-4-16)23(28)26-25-13-17-5-10-22(29-2)21(27)12-17/h3-13,27H,14H2,1-2H3,(H,26,28)/b25-13+
InChIKeyVGYBDGILBQCONZ-DHRITJCHSA-N
MW424.88 g/mol
LogP4.71
Rot. Bonds7

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 18281877) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
PubChem CID18281877
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)cc1O
InChIInChI=1S/C23H21ClN2O4/c1-15-11-19(8-9-20(15)24)30-14-16-3-6-18(7-4-16)23(28)26-25-13-17-5-10-22(29-2)21(27)12-17/h3-13,27H,14H2,1-2H3,(H,26,28)/b25-13+
InChIKeyVGYBDGILBQCONZ-DHRITJCHSA-N
XLogP4.71
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 910496
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 7930001
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 135551685
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
4-N-hydroxy-1-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 44507928

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide (CID 18281877) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccc(COc3ccc(Cl)c(C)c3)cc2)cc1O.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is VGYBDGILBQCONZ-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-15-11-19(8-9-20(15)24)30-14-16-3-6-18(7-4-16)23(28)26-25-13-17-5-10-22(29-2)21(27)12-17/h3-13,27H,14H2,1-2H3,(H,26,28)/b25-13+.
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide?
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 424.88 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 18281877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).