1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole

C26H35FN2O2 — CID 176967889

IUPAC1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole
SMILESC=C/C=C(\C=C/C)c1cc(C)[nH]n1.CCCC(=O)OC(CCC)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21FO2.C11H14N2/c1-4-6-14(18-15(17)7-5-2)12-8-9-13(16)11(3)10-12;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h8-10,14H,4-7H2,1-3H3;4-8H,1H2,2-3H3,(H,12,13)/b;7-5-,10-6+
InChIKeyXHQFRPKGFPFDPR-CONVLIDHSA-N
MW426.58 g/mol
LogP7.18
Rot. Bonds9

About 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole

1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole (PubChem CID 176967889) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole
PubChem CID176967889
Molecular FormulaC26H35FN2O2
Molecular Weight426.58 g/mol
Exact Mass426.27
IUPAC Name1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole
SMILESC=C/C=C(\C=C/C)c1cc(C)[nH]n1.CCCC(=O)OC(CCC)c1ccc(F)c(C)c1
InChIInChI=1S/C15H21FO2.C11H14N2/c1-4-6-14(18-15(17)7-5-2)12-8-9-13(16)11(3)10-12;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h8-10,14H,4-7H2,1-3H3;4-8H,1H2,2-3H3,(H,12,13)/b;7-5-,10-6+
InChIKeyXHQFRPKGFPFDPR-CONVLIDHSA-N
XLogP7.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole
CID 176967944
ethyl 3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1H-pyrazole-5-carboxylate
CID 143301397
1-(4-chloro-3-methylphenyl)butyl butanoate;5-methyl-3-pyridin-4-yl-1,2-thiazole
CID 176967825
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
CID 11437511
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
CID 171262216
3-[(3E)-hepta-3,5-dien-3-yl]-5-methyl-1H-pyrazole
CID 176969255
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032
[(5E,6Z)-5-ethylidenenona-6,8-dien-4-yl] butanoate
CID 176968021

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole (CID 176967889) is 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole is C=C/C=C(\C=C/C)c1cc(C)[nH]n1.CCCC(=O)OC(CCC)c1ccc(F)c(C)c1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole?
The InChIKey is XHQFRPKGFPFDPR-CONVLIDHSA-N. The full InChI is InChI=1S/C15H21FO2.C11H14N2/c1-4-6-14(18-15(17)7-5-2)12-8-9-13(16)11(3)10-12;1-4-6-10(7-5-2)11-8-9(3)12-13-11/h8-10,14H,4-7H2,1-3H3;4-8H,1H2,2-3H3,(H,12,13)/b;7-5-,10-6+.
What are the key properties of 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole?
1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole has a molecular weight of 426.58 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)butyl butanoate;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-methyl-1H-pyrazole is sourced from PubChem (CID 176967889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).