N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

C26H24BrClFN3O4 — CID 3487101

IUPACN-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H24BrClFN3O4/c1-2-35-23-14-18(13-21(27)25(23)36-16-17-7-9-19(28)10-8-17)15-31-32-24(33)11-12-30-26(34)20-5-3-4-6-22(20)29/h3-10,13-15H,2,11-12,16H2,1H3,(H,30,34)(H,32,33)
InChIKeyGAJWPINKAGZEHS-UHFFFAOYSA-N
MW576.85 g/mol
LogP5.49
Rot. Bonds11

About N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide

N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (PubChem CID 3487101) has the molecular formula C26H24BrClFN3O4 and a molecular weight of 576.85 g/mol. Its IUPAC name is N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
PubChem CID3487101
Molecular FormulaC26H24BrClFN3O4
Molecular Weight576.85 g/mol
Exact Mass575.06
IUPAC NameN-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
SMILESCCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H24BrClFN3O4/c1-2-35-23-14-18(13-21(27)25(23)36-16-17-7-9-19(28)10-8-17)15-31-32-24(33)11-12-30-26(34)20-5-3-4-6-22(20)29/h3-10,13-15H,2,11-12,16H2,1H3,(H,30,34)(H,32,33)
InChIKeyGAJWPINKAGZEHS-UHFFFAOYSA-N
XLogP5.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 55.49
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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
2-anilino-N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126386466
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 3466078
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
CID 4548151
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126367833
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4646183

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide (CID 3487101) is N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is CCOc1cc(C=NNC(=O)CCNC(=O)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
The InChIKey is GAJWPINKAGZEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrClFN3O4/c1-2-35-23-14-18(13-21(27)25(23)36-16-17-7-9-19(28)10-8-17)15-31-32-24(33)11-12-30-26(34)20-5-3-4-6-22(20)29/h3-10,13-15H,2,11-12,16H2,1H3,(H,30,34)(H,32,33).
What are the key properties of N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide?
N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide has a molecular weight of 576.85 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide is sourced from PubChem (CID 3487101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).