(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine

C21H21Cl2NO6 — CID 68599248

IUPAC(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine
SMILESClc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17Cl2NO2.C4H4O4/c18-13-6-7-14(19)15(10-13)22-17(12-4-2-1-3-5-12)16-11-20-8-9-21-16;5-3(6)1-2-4(7)8/h1-7,10,16-17,20H,8-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1
InChIKeyNNFCVOZACNRAAR-PDMJLPKPSA-N
MW454.31 g/mol
LogP3.81
Rot. Bonds6

About (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine

(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine (PubChem CID 68599248) has the molecular formula C21H21Cl2NO6 and a molecular weight of 454.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine
PubChem CID68599248
Molecular FormulaC21H21Cl2NO6
Molecular Weight454.31 g/mol
Exact Mass453.07
IUPAC Name(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine
SMILESClc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H17Cl2NO2.C4H4O4/c18-13-6-7-14(19)15(10-13)22-17(12-4-2-1-3-5-12)16-11-20-8-9-21-16;5-3(6)1-2-4(7)8/h1-7,10,16-17,20H,8-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1
InChIKeyNNFCVOZACNRAAR-PDMJLPKPSA-N
XLogP3.81
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine?
The IUPAC name of (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine (CID 68599248) is (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine.
What is the SMILES notation for (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine?
The canonical SMILES for (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine is Clc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@@H]2CNCCO2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine?
The InChIKey is NNFCVOZACNRAAR-PDMJLPKPSA-N. The full InChI is InChI=1S/C17H17Cl2NO2.C4H4O4/c18-13-6-7-14(19)15(10-13)22-17(12-4-2-1-3-5-12)16-11-20-8-9-21-16;5-3(6)1-2-4(7)8/h1-7,10,16-17,20H,8-9,11H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine?
(E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine has a molecular weight of 454.31 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(2S)-2-[(S)-(2,5-dichlorophenoxy)-phenylmethyl]morpholine is sourced from PubChem (CID 68599248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).