(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine

C23H26ClNO7 — CID 68598997

IUPAC(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine
SMILESCOc1c(OC[C@@H]2CNCCO2)ccc(C)c1-c1cccc(Cl)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22ClNO3.C4H4O4/c1-13-6-7-17(24-12-16-11-21-8-9-23-16)19(22-2)18(13)14-4-3-5-15(20)10-14;5-3(6)1-2-4(7)8/h3-7,10,16,21H,8-9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyCIYXFXCDBULLRH-SBWPJONASA-N
MW463.91 g/mol
LogP3.40
Rot. Bonds7

About (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine

(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine (PubChem CID 68598997) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine
PubChem CID68598997
Molecular FormulaC23H26ClNO7
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Name(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine
SMILESCOc1c(OC[C@@H]2CNCCO2)ccc(C)c1-c1cccc(Cl)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22ClNO3.C4H4O4/c1-13-6-7-17(24-12-16-11-21-8-9-23-16)19(22-2)18(13)14-4-3-5-15(20)10-14;5-3(6)1-2-4(7)8/h3-7,10,16,21H,8-9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyCIYXFXCDBULLRH-SBWPJONASA-N
XLogP3.40
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine (CID 68598997) is (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine is COc1c(OC[C@@H]2CNCCO2)ccc(C)c1-c1cccc(Cl)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine?
The InChIKey is CIYXFXCDBULLRH-SBWPJONASA-N. The full InChI is InChI=1S/C19H22ClNO3.C4H4O4/c1-13-6-7-17(24-12-16-11-21-8-9-23-16)19(22-2)18(13)14-4-3-5-15(20)10-14;5-3(6)1-2-4(7)8/h3-7,10,16,21H,8-9,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine?
(E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine has a molecular weight of 463.91 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2S)-2-[[3-(3-chlorophenyl)-2-methoxy-4-methylphenoxy]methyl]morpholine is sourced from PubChem (CID 68598997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).