(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate

C31H31NO7 — CID 44522666

IUPAC(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2ccc3ccc4ccccc4c3c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H27NO3.C4H4O4/c1-18(15-19-7-9-22(10-8-19)27(30)31-2)28-17-26(29)23-14-13-21-12-11-20-5-3-4-6-24(20)25(21)16-23;5-3(6)1-2-4(7)8/h3-14,16,18,26,28-29H,15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNHBSJYLINJDKSI-WLHGVMLRSA-N
MW529.59 g/mol
LogP4.75
Rot. Bonds9

About (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate

(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate (PubChem CID 44522666) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate
PubChem CID44522666
Molecular FormulaC31H31NO7
Molecular Weight529.59 g/mol
Exact Mass529.21
IUPAC Name(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate
SMILESCOC(=O)c1ccc(CC(C)NCC(O)c2ccc3ccc4ccccc4c3c2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H27NO3.C4H4O4/c1-18(15-19-7-9-22(10-8-19)27(30)31-2)28-17-26(29)23-14-13-21-12-11-20-5-3-4-6-24(20)25(21)16-23;5-3(6)1-2-4(7)8/h3-14,16,18,26,28-29H,15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyNHBSJYLINJDKSI-WLHGVMLRSA-N
XLogP4.75
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate?
The IUPAC name of (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate (CID 44522666) is (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate is COC(=O)c1ccc(CC(C)NCC(O)c2ccc3ccc4ccccc4c3c2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate?
The InChIKey is NHBSJYLINJDKSI-WLHGVMLRSA-N. The full InChI is InChI=1S/C27H27NO3.C4H4O4/c1-18(15-19-7-9-22(10-8-19)27(30)31-2)28-17-26(29)23-14-13-21-12-11-20-5-3-4-6-24(20)25(21)16-23;5-3(6)1-2-4(7)8/h3-14,16,18,26,28-29H,15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate?
(E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate has a molecular weight of 529.59 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl 4-[2-[(2-hydroxy-2-phenanthren-3-ylethyl)amino]propyl]benzoate is sourced from PubChem (CID 44522666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).