4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide

C23H28BrClN2O3 — CID 5184959

IUPAC4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCCOc1c(Cl)cc(C=NNC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H28BrClN2O3/c1-3-4-5-6-7-8-13-30-22-20(25)14-17(15-21(22)29-2)16-26-27-23(28)18-9-11-19(24)12-10-18/h9-12,14-16H,3-8,13H2,1-2H3,(H,27,28)
InChIKeyFNRZLQAHMVWOOI-UHFFFAOYSA-N
MW495.85 g/mol
LogP6.61
Rot. Bonds12

About 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide

4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide (PubChem CID 5184959) has the molecular formula C23H28BrClN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide
PubChem CID5184959
Molecular FormulaC23H28BrClN2O3
Molecular Weight495.85 g/mol
Exact Mass494.10
IUPAC Name4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide
SMILESCCCCCCCCOc1c(Cl)cc(C=NNC(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H28BrClN2O3/c1-3-4-5-6-7-8-13-30-22-20(25)14-17(15-21(22)29-2)16-26-27-23(28)18-9-11-19(24)12-10-18/h9-12,14-16H,3-8,13H2,1-2H3,(H,27,28)
InChIKeyFNRZLQAHMVWOOI-UHFFFAOYSA-N
XLogP6.61
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574
N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877152
2-(4-bromophenyl)-N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19061551
N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317717
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126273147
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
4-bromo-N-[(E)-[3-chloro-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126382945
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 9460784

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide (CID 5184959) is 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide is CCCCCCCCOc1c(Cl)cc(C=NNC(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
The InChIKey is FNRZLQAHMVWOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O3/c1-3-4-5-6-7-8-13-30-22-20(25)14-17(15-21(22)29-2)16-26-27-23(28)18-9-11-19(24)12-10-18/h9-12,14-16H,3-8,13H2,1-2H3,(H,27,28).
What are the key properties of 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide?
4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide has a molecular weight of 495.85 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5184959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).