acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane

C30H46N2O3 — CID 144798901

IUPACacetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane
SMILESC#C.C=C/C(=C\C)C(=O)/C=C/c1cc(-c2cc(CCC)c(OC)c(OC)c2)n[nH]1.CC.CC.CC
InChIInChI=1S/C22H26N2O3.3C2H6.C2H2/c1-6-9-16-12-17(13-21(26-4)22(16)27-5)19-14-18(23-24-19)10-11-20(25)15(7-2)8-3;4*1-2/h7-8,10-14H,2,6,9H2,1,3-5H3,(H,23,24);3*1-2H3;1-2H/b11-10+,15-8+;;;;
InChIKeyZUVAADPQHOLRSP-AUMVXXGPSA-N
MW482.71 g/mol
LogP8.09
Rot. Bonds9

About acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane

acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane (PubChem CID 144798901) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane.

Molecular Properties

Compound Nameacetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane
PubChem CID144798901
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Nameacetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane
SMILESC#C.C=C/C(=C\C)C(=O)/C=C/c1cc(-c2cc(CCC)c(OC)c(OC)c2)n[nH]1.CC.CC.CC
InChIInChI=1S/C22H26N2O3.3C2H6.C2H2/c1-6-9-16-12-17(13-21(26-4)22(16)27-5)19-14-18(23-24-19)10-11-20(25)15(7-2)8-3;4*1-2/h7-8,10-14H,2,6,9H2,1,3-5H3,(H,23,24);3*1-2H3;1-2H/b11-10+,15-8+;;;;
InChIKeyZUVAADPQHOLRSP-AUMVXXGPSA-N
XLogP8.09
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one
CID 144798902
(1E,4E)-1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-4-[(Z)-prop-1-enyl]hepta-1,4,6-trien-3-one
CID 144798937
3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
(E)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414074
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414113
5-(3,4-dimethoxy-5-pentadecylphenyl)-1-heptadecyl-2,3-dimethoxybenzene
CID 86127224
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442030
1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine
CID 138107173
ethane;(E)-1-(3-hydroxy-4-methoxyphenyl)-3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 144798833
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 123242993
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
CID 117349160

Frequently Asked Questions

What is the IUPAC name of acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane?
The IUPAC name of acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane (CID 144798901) is acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane.
What is the SMILES notation for acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane?
The canonical SMILES for acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane is C#C.C=C/C(=C\C)C(=O)/C=C/c1cc(-c2cc(CCC)c(OC)c(OC)c2)n[nH]1.CC.CC.CC.
What is the InChIKey of acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane?
The InChIKey is ZUVAADPQHOLRSP-AUMVXXGPSA-N. The full InChI is InChI=1S/C22H26N2O3.3C2H6.C2H2/c1-6-9-16-12-17(13-21(26-4)22(16)27-5)19-14-18(23-24-19)10-11-20(25)15(7-2)8-3;4*1-2/h7-8,10-14H,2,6,9H2,1,3-5H3,(H,23,24);3*1-2H3;1-2H/b11-10+,15-8+;;;;.
What are the key properties of acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane?
acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane has a molecular weight of 482.71 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one;ethane is sourced from PubChem (CID 144798901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).