(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one

C27H29N3O4 — CID 90682869

IUPAC(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
SMILESCCCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C27H29N3O4/c1-2-3-6-15-23-18-30(29-28-23)17-16-24-25(32-19-21-11-7-4-8-12-21)26(27(31)34-24)33-20-22-13-9-5-10-14-22/h4-5,7-14,16,18H,2-3,6,15,17,19-20H2,1H3/b24-16-
InChIKeyXTSDDGKYCBJVJL-JLPGSUDCSA-N
MW459.55 g/mol
LogP5.10
Rot. Bonds12

About (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one

(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one (PubChem CID 90682869) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one.

Molecular Properties

Compound Name(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
PubChem CID90682869
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
SMILESCCCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1
InChIInChI=1S/C27H29N3O4/c1-2-3-6-15-23-18-30(29-28-23)17-16-24-25(32-19-21-11-7-4-8-12-21)26(27(31)34-24)33-20-22-13-9-5-10-14-22/h4-5,7-14,16,18H,2-3,6,15,17,19-20H2,1H3/b24-16-
InChIKeyXTSDDGKYCBJVJL-JLPGSUDCSA-N
XLogP5.10
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-2-(4-decyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155534038
1-benzyl-4-pentyltriazole
CID 71590860
(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155541068
1-dodecyl-4-(2-phenylethyl)triazole
CID 56666794
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
4-hexyl-1-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(4-hexyltriazol-1-yl)methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]triazole
CID 11542678
4-pentyl-1-(phenylselanylmethyl)triazole
CID 102311784
(5E)-5-[2-(6-chloropurin-7-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one
CID 10552497
4-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
phenoxymethylbenzene;tetradecane
CID 175006528

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
The IUPAC name of (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one (CID 90682869) is (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one.
What is the SMILES notation for (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
The canonical SMILES for (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one is CCCCCc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1.
What is the InChIKey of (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
The InChIKey is XTSDDGKYCBJVJL-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-3-6-15-23-18-30(29-28-23)17-16-24-25(32-19-21-11-7-4-8-12-21)26(27(31)34-24)33-20-22-13-9-5-10-14-22/h4-5,7-14,16,18H,2-3,6,15,17,19-20H2,1H3/b24-16-.
What are the key properties of (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one?
(5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one has a molecular weight of 459.55 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-(4-pentyltriazol-1-yl)ethylidene]-3,4-bis(phenylmethoxy)furan-2-one is sourced from PubChem (CID 90682869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).