(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid

C24H32FNO5 — CID 142936492

IUPAC(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
SMILESC=C/C=C(F)\C=C/Cc1nc(COC2CCCC(OC/C=C(\CC)C(=O)O)C2)c(C)o1
InChIInChI=1S/C24H32FNO5/c1-4-8-19(25)9-6-12-23-26-22(17(3)31-23)16-30-21-11-7-10-20(15-21)29-14-13-18(5-2)24(27)28/h4,6,8-9,13,20-21H,1,5,7,10-12,14-16H2,2-3H3,(H,27,28)/b9-6-,18-13+,19-8+
InChIKeyNZEQRFMVEOALEA-QARCXWBISA-N
MW433.52 g/mol
LogP5.39
Rot. Bonds12

About (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid

(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid (PubChem CID 142936492) has the molecular formula C24H32FNO5 and a molecular weight of 433.52 g/mol. Its IUPAC name is (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
PubChem CID142936492
Molecular FormulaC24H32FNO5
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
SMILESC=C/C=C(F)\C=C/Cc1nc(COC2CCCC(OC/C=C(\CC)C(=O)O)C2)c(C)o1
InChIInChI=1S/C24H32FNO5/c1-4-8-19(25)9-6-12-23-26-22(17(3)31-23)16-30-21-11-7-10-20(15-21)29-14-13-18(5-2)24(27)28/h4,6,8-9,13,20-21H,1,5,7,10-12,14-16H2,2-3H3,(H,27,28)/b9-6-,18-13+,19-8+
InChIKeyNZEQRFMVEOALEA-QARCXWBISA-N
XLogP5.39
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorocyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid
CID 142936460
ethyl 2-ethyl-4-[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoate
CID 66889113
2-ethyl-4-(3-ethylcyclohexyl)oxybut-2-enoic acid
CID 77101806
2-[3-[[2-[(2E,4E)-4-hydroxyhepta-2,4,6-trien-2-yl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]acetaldehyde
CID 142936122
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
methyl 2-ethyl-4-(3-methylcyclohexyl)oxybut-2-enoate
CID 77100615
[(1R,3S)-3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] acetate
CID 58763400
2-methyl-6-[[(1R,3S)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]benzoic acid
CID 59997883
3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
2-ethoxy-3-[(1R,3S)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]cyclohexyl]oxypropanoic acid
CID 59659291
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?
The IUPAC name of (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid (CID 142936492) is (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid.
What is the SMILES notation for (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?
The canonical SMILES for (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid is C=C/C=C(F)\C=C/Cc1nc(COC2CCCC(OC/C=C(\CC)C(=O)O)C2)c(C)o1.
What is the InChIKey of (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?
The InChIKey is NZEQRFMVEOALEA-QARCXWBISA-N. The full InChI is InChI=1S/C24H32FNO5/c1-4-8-19(25)9-6-12-23-26-22(17(3)31-23)16-30-21-11-7-10-20(15-21)29-14-13-18(5-2)24(27)28/h4,6,8-9,13,20-21H,1,5,7,10-12,14-16H2,2-3H3,(H,27,28)/b9-6-,18-13+,19-8+.
What are the key properties of (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid?
(E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid has a molecular weight of 433.52 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-4-[3-[[2-[(2Z,4E)-4-fluorohepta-2,4,6-trienyl]-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxybut-2-enoic acid is sourced from PubChem (CID 142936492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).