ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane

C24H38FNO3 — CID 156877850

IUPACethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane
SMILESC=C(NO)/C(=C\C(=C/C)C(C)C)OC(=O)c1ccc(C)c(F)c1.CC.CC(C)C
InChIInChI=1S/C18H22FNO3.C4H10.C2H6/c1-6-14(11(2)3)10-17(13(5)20-22)23-18(21)15-8-7-12(4)16(19)9-15;1-4(2)3;1-2/h6-11,20,22H,5H2,1-4H3;4H,1-3H3;1-2H3/b14-6+,17-10+;;
InChIKeyJUIPOOPNAIXKJQ-NRNZJINJSA-N
MW407.57 g/mol
LogP6.96
Rot. Bonds6

About ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane

ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane (PubChem CID 156877850) has the molecular formula C24H38FNO3 and a molecular weight of 407.57 g/mol. Its IUPAC name is ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane.

Molecular Properties

Compound Nameethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane
PubChem CID156877850
Molecular FormulaC24H38FNO3
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC Nameethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane
SMILESC=C(NO)/C(=C\C(=C/C)C(C)C)OC(=O)c1ccc(C)c(F)c1.CC.CC(C)C
InChIInChI=1S/C18H22FNO3.C4H10.C2H6/c1-6-14(11(2)3)10-17(13(5)20-22)23-18(21)15-8-7-12(4)16(19)9-15;1-4(2)3;1-2/h6-11,20,22H,5H2,1-4H3;4H,1-3H3;1-2H3/b14-6+,17-10+;;
InChIKeyJUIPOOPNAIXKJQ-NRNZJINJSA-N
XLogP6.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.57
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzamide
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ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
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3-fluoro-4-methyl-N-oxobenzamide
CID 126760596

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane?
The IUPAC name of ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane (CID 156877850) is ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane.
What is the SMILES notation for ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane?
The canonical SMILES for ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane is C=C(NO)/C(=C\C(=C/C)C(C)C)OC(=O)c1ccc(C)c(F)c1.CC.CC(C)C.
What is the InChIKey of ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane?
The InChIKey is JUIPOOPNAIXKJQ-NRNZJINJSA-N. The full InChI is InChI=1S/C18H22FNO3.C4H10.C2H6/c1-6-14(11(2)3)10-17(13(5)20-22)23-18(21)15-8-7-12(4)16(19)9-15;1-4(2)3;1-2/h6-11,20,22H,5H2,1-4H3;4H,1-3H3;1-2H3/b14-6+,17-10+;;.
What are the key properties of ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane?
ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane has a molecular weight of 407.57 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E,5Z)-2-(hydroxyamino)-5-propan-2-ylhepta-1,3,5-trien-3-yl] 3-fluoro-4-methylbenzoate;2-methylpropane is sourced from PubChem (CID 156877850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).