acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane

C31H34N2O4 — CID 177153943

IUPACacetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane
SMILESC#C.C/C=N\N1Cc2c(Oc3ccccc3)cccc2C(OCc2ccccc2)=C1C(=O)OC.CCC
InChIInChI=1S/C26H24N2O4.C3H8.C2H2/c1-3-27-28-17-22-21(15-10-16-23(22)32-20-13-8-5-9-14-20)25(24(28)26(29)30-2)31-18-19-11-6-4-7-12-19;1-3-2;1-2/h3-16H,17-18H2,1-2H3;3H2,1-2H3;1-2H/b27-3-;;
InChIKeyYYOIHUWXMKDEQS-AUHSVEKVSA-N
MW498.62 g/mol
LogP7.02
Rot. Bonds7

About acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane

acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane (PubChem CID 177153943) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane.

Molecular Properties

Compound Nameacetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane
PubChem CID177153943
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Nameacetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane
SMILESC#C.C/C=N\N1Cc2c(Oc3ccccc3)cccc2C(OCc2ccccc2)=C1C(=O)OC.CCC
InChIInChI=1S/C26H24N2O4.C3H8.C2H2/c1-3-27-28-17-22-21(15-10-16-23(22)32-20-13-8-5-9-14-20)25(24(28)26(29)30-2)31-18-19-11-6-4-7-12-19;1-3-2;1-2/h3-16H,17-18H2,1-2H3;3H2,1-2H3;1-2H/b27-3-;;
InChIKeyYYOIHUWXMKDEQS-AUHSVEKVSA-N
XLogP7.02
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

acetylene;methyl 8-(3-chlorophenyl)-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carboxylate
CID 177154034
but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate
CID 177153702
ethyl 2-[[8-bromo-4-phenylmethoxy-2-(propan-2-ylideneamino)-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154158
methyl 2-hexoxy-3-(2-phenylmethoxyphenyl)benzoate
CID 67882728
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
but-1-yne;methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-pyridin-2-yl-1H-isoquinoline-3-carbonyl]amino]acetate
CID 177154248
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
methyl 4-[[2-[(Z)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]phenoxy]methyl]benzoate
CID 9350870
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363

Frequently Asked Questions

What is the IUPAC name of acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane?
The IUPAC name of acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane (CID 177153943) is acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane.
What is the SMILES notation for acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane?
The canonical SMILES for acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane is C#C.C/C=N\N1Cc2c(Oc3ccccc3)cccc2C(OCc2ccccc2)=C1C(=O)OC.CCC.
What is the InChIKey of acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane?
The InChIKey is YYOIHUWXMKDEQS-AUHSVEKVSA-N. The full InChI is InChI=1S/C26H24N2O4.C3H8.C2H2/c1-3-27-28-17-22-21(15-10-16-23(22)32-20-13-8-5-9-14-20)25(24(28)26(29)30-2)31-18-19-11-6-4-7-12-19;1-3-2;1-2/h3-16H,17-18H2,1-2H3;3H2,1-2H3;1-2H/b27-3-;;.
What are the key properties of acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane?
acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane has a molecular weight of 498.62 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane is sourced from PubChem (CID 177153943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).