but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate

C24H27BrN2O3 — CID 177153702

IUPACbut-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate
SMILESC#CCC.COC(=O)C1=C(OCc2ccccc2)c2cccc(Br)c2CN1.[H]/N=C/C
InChIInChI=1S/C18H16BrNO3.C4H6.C2H5N/c1-22-18(21)16-17(23-11-12-6-3-2-4-7-12)13-8-5-9-15(19)14(13)10-20-16;1-3-4-2;1-2-3/h2-9,20H,10-11H2,1H3;1H,4H2,2H3;2-3H,1H3/b;;3-2+
InChIKeyVQBSPFFUXSRXIU-CITOEQSFSA-N
MW471.40 g/mol
LogP5.30
Rot. Bonds4

About but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate

but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate (PubChem CID 177153702) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namebut-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate
PubChem CID177153702
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Namebut-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate
SMILESC#CCC.COC(=O)C1=C(OCc2ccccc2)c2cccc(Br)c2CN1.[H]/N=C/C
InChIInChI=1S/C18H16BrNO3.C4H6.C2H5N/c1-22-18(21)16-17(23-11-12-6-3-2-4-7-12)13-8-5-9-15(19)14(13)10-20-16;1-3-4-2;1-2-3/h2-9,20H,10-11H2,1H3;1H,4H2,2H3;2-3H,1H3/b;;3-2+
InChIKeyVQBSPFFUXSRXIU-CITOEQSFSA-N
XLogP5.30
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(Z)-ethylideneamino]-8-phenoxy-4-phenylmethoxy-1H-isoquinoline-3-carboxylate;propane
CID 177153943
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
methyl 4-[(2-bromo-6-formylphenoxy)methyl]benzoate
CID 61390817
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309

Frequently Asked Questions

What is the IUPAC name of but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate?
The IUPAC name of but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate (CID 177153702) is but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate is C#CCC.COC(=O)C1=C(OCc2ccccc2)c2cccc(Br)c2CN1.[H]/N=C/C.
What is the InChIKey of but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate?
The InChIKey is VQBSPFFUXSRXIU-CITOEQSFSA-N. The full InChI is InChI=1S/C18H16BrNO3.C4H6.C2H5N/c1-22-18(21)16-17(23-11-12-6-3-2-4-7-12)13-8-5-9-15(19)14(13)10-20-16;1-3-4-2;1-2-3/h2-9,20H,10-11H2,1H3;1H,4H2,2H3;2-3H,1H3/b;;3-2+.
What are the key properties of but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate?
but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate has a molecular weight of 471.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yne;ethanimine;methyl 8-bromo-4-phenylmethoxy-1,2-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 177153702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).