(E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

C27H33FN4O4 — CID 155812047

IUPAC(E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1nnc(Nc2ccccc2F)o1
InChIInChI=1S/C27H33FN4O4/c1-19(2)10-6-4-5-7-13-25(33)29-17-20-14-15-23(24(16-20)34-3)35-18-26-31-32-27(36-26)30-22-12-9-8-11-21(22)28/h6,8-12,14-16,19H,4-5,7,13,17-18H2,1-3H3,(H,29,33)(H,30,32)/b10-6+
InChIKeyFJKBSIHUUHODSX-UXBLZVDNSA-N
MW496.58 g/mol
LogP5.93
Rot. Bonds14

About (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

(E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (PubChem CID 155812047) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
PubChem CID155812047
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name(E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1nnc(Nc2ccccc2F)o1
InChIInChI=1S/C27H33FN4O4/c1-19(2)10-6-4-5-7-13-25(33)29-17-20-14-15-23(24(16-20)34-3)35-18-26-31-32-27(36-26)30-22-12-9-8-11-21(22)28/h6,8-12,14-16,19H,4-5,7,13,17-18H2,1-3H3,(H,29,33)(H,30,32)/b10-6+
InChIKeyFJKBSIHUUHODSX-UXBLZVDNSA-N
XLogP5.93
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The IUPAC name of (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (CID 155812047) is (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.
What is the SMILES notation for (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The canonical SMILES for (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1nnc(Nc2ccccc2F)o1.
What is the InChIKey of (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The InChIKey is FJKBSIHUUHODSX-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-19(2)10-6-4-5-7-13-25(33)29-17-20-14-15-23(24(16-20)34-3)35-18-26-31-32-27(36-26)30-22-12-9-8-11-21(22)28/h6,8-12,14-16,19H,4-5,7,13,17-18H2,1-3H3,(H,29,33)(H,30,32)/b10-6+.
What are the key properties of (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
(E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide has a molecular weight of 496.58 g/mol, XLogP of 5.93, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazol-2-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 155812047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).