(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline

C20H21NO4 — CID 6447392

IUPAC(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cccc(-c3ccccc3)c2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMLBWNSOQQHNCCM-WLHGVMLRSA-N
MW339.39 g/mol
LogP3.05
Rot. Bonds3

About (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline

(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 6447392) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID6447392
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCN1CCc2cccc(-c3ccccc3)c2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMLBWNSOQQHNCCM-WLHGVMLRSA-N
XLogP3.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline (CID 6447392) is (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline is CN1CCc2cccc(-c3ccccc3)c2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is MLBWNSOQQHNCCM-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline?
(E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 339.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 6447392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).