diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate

C21H31NO5 — CID 24799011

IUPACdiethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(C)=C/COCc1ccccc1)(C(=O)OCC)N(C)C
InChIInChI=1S/C21H31NO5/c1-6-26-19(23)21(22(4)5,20(24)27-7-2)15-17(3)13-14-25-16-18-11-9-8-10-12-18/h8-13H,6-7,14-16H2,1-5H3/b17-13+
InChIKeyPCAKVQYQTHEPRA-GHRIWEEISA-N
MW377.48 g/mol
LogP2.97
Rot. Bonds11

About diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate

diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate (PubChem CID 24799011) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate
PubChem CID24799011
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namediethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C(C)=C/COCc1ccccc1)(C(=O)OCC)N(C)C
InChIInChI=1S/C21H31NO5/c1-6-26-19(23)21(22(4)5,20(24)27-7-2)15-17(3)13-14-25-16-18-11-9-8-10-12-18/h8-13H,6-7,14-16H2,1-5H3/b17-13+
InChIKeyPCAKVQYQTHEPRA-GHRIWEEISA-N
XLogP2.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 12622244
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CID 15664331
ethyl (E)-2-isocyano-4-phenylmethoxybut-2-enoate
CID 100944476
(2E,6E)-2,6-dimethyl-8-phenylmethoxyocta-2,6-dienoic acid
CID 66896956
ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
CID 11025483
3-bromobut-2-enoxymethylbenzene
CID 85427694
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
CID 10362725
ethyl (E,6E)-2-methyl-6-(2-phenylmethoxyethylidene)non-2-enoate
CID 10404397
[(E)-4-(methoxymethoxy)-3-methylbut-2-enoxy]methylbenzene
CID 11572215
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate (CID 24799011) is diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate is CCOC(=O)C(C/C(C)=C/COCc1ccccc1)(C(=O)OCC)N(C)C.
What is the InChIKey of diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate?
The InChIKey is PCAKVQYQTHEPRA-GHRIWEEISA-N. The full InChI is InChI=1S/C21H31NO5/c1-6-26-19(23)21(22(4)5,20(24)27-7-2)15-17(3)13-14-25-16-18-11-9-8-10-12-18/h8-13H,6-7,14-16H2,1-5H3/b17-13+.
What are the key properties of diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate?
diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate has a molecular weight of 377.48 g/mol, XLogP of 2.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate is sourced from PubChem (CID 24799011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).