acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine

C33H39NO3 — CID 142213590

IUPACacetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine
SMILESC#C.CC(=O)c1cc(OCc2ccccc2C)cc(OCc2ccccc2C)c1.CC(C)=CN=C(C)C
InChIInChI=1S/C24H24O3.C7H13N.C2H2/c1-17-8-4-6-10-20(17)15-26-23-12-22(19(3)25)13-24(14-23)27-16-21-11-7-5-9-18(21)2;1-6(2)5-8-7(3)4;1-2/h4-14H,15-16H2,1-3H3;5H,1-4H3;1-2H
InChIKeyHSHUEPLLZPKAAJ-UHFFFAOYSA-N
MW497.68 g/mol
LogP8.30
Rot. Bonds8

About acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine

acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine (PubChem CID 142213590) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine.

Molecular Properties

Compound Nameacetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine
PubChem CID142213590
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Nameacetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine
SMILESC#C.CC(=O)c1cc(OCc2ccccc2C)cc(OCc2ccccc2C)c1.CC(C)=CN=C(C)C
InChIInChI=1S/C24H24O3.C7H13N.C2H2/c1-17-8-4-6-10-20(17)15-26-23-12-22(19(3)25)13-24(14-23)27-16-21-11-7-5-9-18(21)2;1-6(2)5-8-7(3)4;1-2/h4-14H,15-16H2,1-3H3;5H,1-4H3;1-2H
InChIKeyHSHUEPLLZPKAAJ-UHFFFAOYSA-N
XLogP8.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone
CID 142213591
1-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 765227
1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethenamine
CID 142213579
1-[3-[(4-tert-butyl-2-methylphenyl)methoxy]-5-methoxyphenyl]ethanone
CID 144776955
3-(1-methoxypropoxy)-5-[(2-methylphenyl)methoxy]benzoic acid
CID 66921158
N-[1-[4-[(2-methylphenyl)methoxy]phenyl]ethylidene]hydroxylamine
CID 74598649
N-[4-[(2-methylphenyl)methoxy]phenyl]acetamide
CID 7642527
1-(3-methyl-5-phenylmethoxyphenyl)ethanone
CID 67988335
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
CID 91681572
(E)-4-[2-methyl-4-[(2-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 68674216
1-ethyl-2-methylbenzene;(E)-N-[1-[3-methyl-5-[(2-methylphenyl)methoxy]phenyl]ethenyl]but-2-en-2-amine;prop-1-ene
CID 142213415

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine?
The IUPAC name of acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine (CID 142213590) is acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine.
What is the SMILES notation for acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine?
The canonical SMILES for acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine is C#C.CC(=O)c1cc(OCc2ccccc2C)cc(OCc2ccccc2C)c1.CC(C)=CN=C(C)C.
What is the InChIKey of acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine?
The InChIKey is HSHUEPLLZPKAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3.C7H13N.C2H2/c1-17-8-4-6-10-20(17)15-26-23-12-22(19(3)25)13-24(14-23)27-16-21-11-7-5-9-18(21)2;1-6(2)5-8-7(3)4;1-2/h4-14H,15-16H2,1-3H3;5H,1-4H3;1-2H.
What are the key properties of acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine?
acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine has a molecular weight of 497.68 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[3,5-bis[(2-methylphenyl)methoxy]phenyl]ethanone;N-(2-methylprop-1-enyl)propan-2-imine is sourced from PubChem (CID 142213590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).