1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene

C31H43ClF4O3 — CID 171620129

IUPAC1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
SMILESC=C(C)/C=C(\C)C(F)(F)F.C=C(C)COC(=O)C1(C)CCCCCC1.CCC(=O)Cc1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H22O2.C11H12ClFO.C7H9F3/c1-11(2)10-15-12(14)13(3)8-6-4-5-7-9-13;1-3-9(14)5-8-4-7(2)10(12)6-11(8)13;1-5(2)4-6(3)7(8,9)10/h1,4-10H2,2-3H3;4,6H,3,5H2,1-2H3;4H,1H2,2-3H3/b;;6-4+
InChIKeyKRMQYIJEBBERCQ-DDKPUMFKSA-N
MW575.13 g/mol
LogP9.85
Rot. Bonds7

About 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene

1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene (PubChem CID 171620129) has the molecular formula C31H43ClF4O3 and a molecular weight of 575.13 g/mol. Its IUPAC name is 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene.

Molecular Properties

Compound Name1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
PubChem CID171620129
Molecular FormulaC31H43ClF4O3
Molecular Weight575.13 g/mol
Exact Mass574.28
IUPAC Name1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene
SMILESC=C(C)/C=C(\C)C(F)(F)F.C=C(C)COC(=O)C1(C)CCCCCC1.CCC(=O)Cc1cc(C)c(Cl)cc1F
InChIInChI=1S/C13H22O2.C11H12ClFO.C7H9F3/c1-11(2)10-15-12(14)13(3)8-6-4-5-7-9-13;1-3-9(14)5-8-4-7(2)10(12)6-11(8)13;1-5(2)4-6(3)7(8,9)10/h1,4-10H2,2-3H3;4,6H,3,5H2,1-2H3;4H,1H2,2-3H3/b;;6-4+
InChIKeyKRMQYIJEBBERCQ-DDKPUMFKSA-N
XLogP9.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.13
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
The IUPAC name of 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene (CID 171620129) is 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene.
What is the SMILES notation for 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
The canonical SMILES for 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene is C=C(C)/C=C(\C)C(F)(F)F.C=C(C)COC(=O)C1(C)CCCCCC1.CCC(=O)Cc1cc(C)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
The InChIKey is KRMQYIJEBBERCQ-DDKPUMFKSA-N. The full InChI is InChI=1S/C13H22O2.C11H12ClFO.C7H9F3/c1-11(2)10-15-12(14)13(3)8-6-4-5-7-9-13;1-3-9(14)5-8-4-7(2)10(12)6-11(8)13;1-5(2)4-6(3)7(8,9)10/h1,4-10H2,2-3H3;4,6H,3,5H2,1-2H3;4H,1H2,2-3H3/b;;6-4+.
What are the key properties of 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene?
1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene has a molecular weight of 575.13 g/mol, XLogP of 9.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluoro-5-methylphenyl)butan-2-one;2-methylprop-2-enyl 1-methylcycloheptane-1-carboxylate;(3E)-5,5,5-trifluoro-2,4-dimethylpenta-1,3-diene is sourced from PubChem (CID 171620129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).