(1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride

C27H29FN4O5 — CID 127044130

IUPAC(1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride
SMILESCO/N=C(\F)c1cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIInChI=1S/C27H29FN4O5/c1-15-11-18(13-21(24(15)34-5)26(28)31-35-6)20(9-7-8-10-23-30-29-17(3)36-23)19-12-16(2)25-22(14-19)32(4)27(33)37-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+,31-26-
InChIKeyAUZXRNXPKRJTJZ-KZLGDZGRSA-N
MW508.55 g/mol
LogP5.18
Rot. Bonds9

About (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride

(1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride (PubChem CID 127044130) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride.

Molecular Properties

Compound Name(1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride
PubChem CID127044130
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name(1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride
SMILESCO/N=C(\F)c1cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIInChI=1S/C27H29FN4O5/c1-15-11-18(13-21(24(15)34-5)26(28)31-35-6)20(9-7-8-10-23-30-29-17(3)36-23)19-12-16(2)25-22(14-19)32(4)27(33)37-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+,31-26-
InChIKeyAUZXRNXPKRJTJZ-KZLGDZGRSA-N
XLogP5.18
TPSA104.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride?
The IUPAC name of (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride (CID 127044130) is (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride.
What is the SMILES notation for (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride?
The canonical SMILES for (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride is CO/N=C(\F)c1cc(/C(=C\CCCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC.
What is the InChIKey of (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride?
The InChIKey is AUZXRNXPKRJTJZ-KZLGDZGRSA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-15-11-18(13-21(24(15)34-5)26(28)31-35-6)20(9-7-8-10-23-30-29-17(3)36-23)19-12-16(2)25-22(14-19)32(4)27(33)37-25/h9,11-14H,7-8,10H2,1-6H3/b20-9+,31-26-.
What are the key properties of (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride?
(1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride has a molecular weight of 508.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-5-[(E)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl]-N,2-dimethoxy-3-methylbenzenecarboximidoyl fluoride is sourced from PubChem (CID 127044130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).