2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

C22H17Cl2FN2O3 — CID 96885111

IUPAC2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H17Cl2FN2O3/c1-29-21-10-15(4-9-20(21)30-13-14-2-6-17(25)7-3-14)12-26-27-22(28)18-8-5-16(23)11-19(18)24/h2-12H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyRONTWFNQSOHPSR-RPPGKUMJSA-N
MW447.29 g/mol
LogP5.48
Rot. Bonds7

About 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 96885111) has the molecular formula C22H17Cl2FN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
PubChem CID96885111
Molecular FormulaC22H17Cl2FN2O3
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Name2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H17Cl2FN2O3/c1-29-21-10-15(4-9-20(21)30-13-14-2-6-17(25)7-3-14)12-26-27-22(28)18-8-5-16(23)11-19(18)24/h2-12H,13H2,1H3,(H,27,28)/b26-12+
InChIKeyRONTWFNQSOHPSR-RPPGKUMJSA-N
XLogP5.48
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.29
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,4-dichloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110338078
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
2,4-dichloro-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 6036717
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 51342273
methyl N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamate
CID 9075501
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
2,4-dichloro-N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3849495
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
2-chloro-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058298
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 4290172

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 96885111) is 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is RONTWFNQSOHPSR-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17Cl2FN2O3/c1-29-21-10-15(4-9-20(21)30-13-14-2-6-17(25)7-3-14)12-26-27-22(28)18-8-5-16(23)11-19(18)24/h2-12H,13H2,1H3,(H,27,28)/b26-12+.
What are the key properties of 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 447.29 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 96885111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).