N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

C19H16BrFN2O3 — CID 126245914

IUPACN-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESC#CCOc1c(Br)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H16BrFN2O3/c1-3-8-26-19-16(20)9-14(10-17(19)25-2)12-22-23-18(24)11-13-4-6-15(21)7-5-13/h1,4-7,9-10,12H,8,11H2,2H3,(H,23,24)/b22-12+
InChIKeyDQVHXIYIRJZDQT-WSDLNYQXSA-N
MW419.25 g/mol
LogP3.30
Rot. Bonds7

About N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126245914) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126245914
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESC#CCOc1c(Br)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H16BrFN2O3/c1-3-8-26-19-16(20)9-14(10-17(19)25-2)12-22-23-18(24)11-13-4-6-15(21)7-5-13/h1,4-7,9-10,12H,8,11H2,2H3,(H,23,24)/b22-12+
InChIKeyDQVHXIYIRJZDQT-WSDLNYQXSA-N
XLogP3.30
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 53.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126332232
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N-[3-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3453383

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126245914) is N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is C#CCOc1c(Br)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is DQVHXIYIRJZDQT-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c1-3-8-26-19-16(20)9-14(10-17(19)25-2)12-22-23-18(24)11-13-4-6-15(21)7-5-13/h1,4-7,9-10,12H,8,11H2,2H3,(H,23,24)/b22-12+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 419.25 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).