2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole

C23H31FN2O2 — CID 146580621

IUPAC2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole
SMILESC/C=C1/CC(C)CC/C1=C/C=C/c1nnc(C/C=C\C/C(=C/F)OC(C)C)o1
InChIInChI=1S/C23H31FN2O2/c1-5-19-15-18(4)13-14-20(19)9-8-12-23-26-25-22(28-23)11-7-6-10-21(16-24)27-17(2)3/h5-9,12,16-18H,10-11,13-15H2,1-4H3/b7-6-,12-8+,19-5-,20-9-,21-16-
InChIKeyMXRUBGDGHNPZEN-NKOYGMBVSA-N
MW386.51 g/mol
LogP6.50
Rot. Bonds8

About 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole

2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole (PubChem CID 146580621) has the molecular formula C23H31FN2O2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole
PubChem CID146580621
Molecular FormulaC23H31FN2O2
Molecular Weight386.51 g/mol
Exact Mass386.24
IUPAC Name2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole
SMILESC/C=C1/CC(C)CC/C1=C/C=C/c1nnc(C/C=C\C/C(=C/F)OC(C)C)o1
InChIInChI=1S/C23H31FN2O2/c1-5-19-15-18(4)13-14-20(19)9-8-12-23-26-25-22(28-23)11-7-6-10-21(16-24)27-17(2)3/h5-9,12,16-18H,10-11,13-15H2,1-4H3/b7-6-,12-8+,19-5-,20-9-,21-16-
InChIKeyMXRUBGDGHNPZEN-NKOYGMBVSA-N
XLogP6.50
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 169235840
2-Ethyl-5-(4-methoxycyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 70911400
2-Methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
CID 177167720

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole (CID 146580621) is 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole is C/C=C1/CC(C)CC/C1=C/C=C/c1nnc(C/C=C\C/C(=C/F)OC(C)C)o1.
What is the InChIKey of 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole?
The InChIKey is MXRUBGDGHNPZEN-NKOYGMBVSA-N. The full InChI is InChI=1S/C23H31FN2O2/c1-5-19-15-18(4)13-14-20(19)9-8-12-23-26-25-22(28-23)11-7-6-10-21(16-24)27-17(2)3/h5-9,12,16-18H,10-11,13-15H2,1-4H3/b7-6-,12-8+,19-5-,20-9-,21-16-.
What are the key properties of 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole?
2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole has a molecular weight of 386.51 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3Z)-3-[(2Z)-2-ethylidene-4-methylcyclohexylidene]prop-1-enyl]-5-[(2Z,5Z)-6-fluoro-5-propan-2-yloxyhexa-2,5-dienyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146580621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).