acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole

C27H37ClN2O2 — CID 176967944

IUPACacetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole
SMILESC#C.C/C=C(C)\C(=C/C)c1cc(C)[nH]n1.CCCC(OC(=O)CC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C14H19ClO2.C11H16N2.C2H2/c1-4-6-13(17-14(16)5-2)11-7-8-12(15)10(3)9-11;1-5-8(3)10(6-2)11-7-9(4)12-13-11;1-2/h7-9,13H,4-6H2,1-3H3;5-7H,1-4H3,(H,12,13);1-2H/b;8-5-,10-6+;
InChIKeyIUHQZPWCFGMZKM-JCRIFGICSA-N
MW457.06 g/mol
LogP7.78
Rot. Bonds7

About acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole

acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole (PubChem CID 176967944) has the molecular formula C27H37ClN2O2 and a molecular weight of 457.06 g/mol. Its IUPAC name is acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole.

Molecular Properties

Compound Nameacetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole
PubChem CID176967944
Molecular FormulaC27H37ClN2O2
Molecular Weight457.06 g/mol
Exact Mass456.25
IUPAC Nameacetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole
SMILESC#C.C/C=C(C)\C(=C/C)c1cc(C)[nH]n1.CCCC(OC(=O)CC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C14H19ClO2.C11H16N2.C2H2/c1-4-6-13(17-14(16)5-2)11-7-8-12(15)10(3)9-11;1-5-8(3)10(6-2)11-7-9(4)12-13-11;1-2/h7-9,13H,4-6H2,1-3H3;5-7H,1-4H3,(H,12,13);1-2H/b;8-5-,10-6+;
InChIKeyIUHQZPWCFGMZKM-JCRIFGICSA-N
XLogP7.78
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.06
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole?
The IUPAC name of acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole (CID 176967944) is acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole.
What is the SMILES notation for acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole?
The canonical SMILES for acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole is C#C.C/C=C(C)\C(=C/C)c1cc(C)[nH]n1.CCCC(OC(=O)CC)c1ccc(Cl)c(C)c1.
What is the InChIKey of acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole?
The InChIKey is IUHQZPWCFGMZKM-JCRIFGICSA-N. The full InChI is InChI=1S/C14H19ClO2.C11H16N2.C2H2/c1-4-6-13(17-14(16)5-2)11-7-8-12(15)10(3)9-11;1-5-8(3)10(6-2)11-7-9(4)12-13-11;1-2/h7-9,13H,4-6H2,1-3H3;5-7H,1-4H3,(H,12,13);1-2H/b;8-5-,10-6+;.
What are the key properties of acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole?
acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole has a molecular weight of 457.06 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-(4-chloro-3-methylphenyl)butyl propanoate;5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-1H-pyrazole is sourced from PubChem (CID 176967944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).