2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

C21H20FN3O4 — CID 5028207

IUPAC2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESC#CCOc1c(C=NNC(=O)CCNC(=O)c2ccccc2F)cccc1OC
InChIInChI=1S/C21H20FN3O4/c1-3-13-29-20-15(7-6-10-18(20)28-2)14-24-25-19(26)11-12-23-21(27)16-8-4-5-9-17(16)22/h1,4-10,14H,11-13H2,2H3,(H,23,27)(H,25,26)
InChIKeyVUVZGAYDTGVOES-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.12
Rot. Bonds9

About 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide

2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (PubChem CID 5028207) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
PubChem CID5028207
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
SMILESC#CCOc1c(C=NNC(=O)CCNC(=O)c2ccccc2F)cccc1OC
InChIInChI=1S/C21H20FN3O4/c1-3-13-29-20-15(7-6-10-18(20)28-2)14-24-25-19(26)11-12-23-21(27)16-8-4-5-9-17(16)22/h1,4-10,14H,11-13H2,2H3,(H,23,27)(H,25,26)
InChIKeyVUVZGAYDTGVOES-UHFFFAOYSA-N
XLogP2.12
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[3-[2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3269745
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4239499
4-(2,4-dichlorophenoxy)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]butanamide
CID 4272633
N-(2-bromophenyl)-N'-[(3-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 4022638
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4174378
2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3512736
N-[3-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3471807
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(2-fluorophenoxy)acetamide
CID 6911040
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 3310576
2-fluoro-N-[3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3450475
N-[2-[2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(trifluoromethyl)benzamide
CID 2046580
2-fluoro-N-[3-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3553287

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide (CID 5028207) is 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is C#CCOc1c(C=NNC(=O)CCNC(=O)c2ccccc2F)cccc1OC.
What is the InChIKey of 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
The InChIKey is VUVZGAYDTGVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-3-13-29-20-15(7-6-10-18(20)28-2)14-24-25-19(26)11-12-23-21(27)16-8-4-5-9-17(16)22/h1,4-10,14H,11-13H2,2H3,(H,23,27)(H,25,26).
What are the key properties of 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide?
2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide has a molecular weight of 397.41 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide is sourced from PubChem (CID 5028207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).