dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate

C21H29NO10 — CID 168567846

IUPACdimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C21H29NO10/c1-6-30-20(24)14-11-17(31-9-7-26-2)18(32-10-8-27-3)12-15(14)22-16(21(25)29-5)13-19(23)28-4/h11-13,22H,6-10H2,1-5H3/b16-13+
InChIKeyGRDPLGIXHHLKRR-DTQAZKPQSA-N
MW455.46 g/mol
LogP1.56
Rot. Bonds14

About dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate (PubChem CID 168567846) has the molecular formula C21H29NO10 and a molecular weight of 455.46 g/mol. Its IUPAC name is dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate
PubChem CID168567846
Molecular FormulaC21H29NO10
Molecular Weight455.46 g/mol
Exact Mass455.18
IUPAC Namedimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate
SMILESCCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C21H29NO10/c1-6-30-20(24)14-11-17(31-9-7-26-2)18(32-10-8-27-3)12-15(14)22-16(21(25)29-5)13-19(23)28-4/h11-13,22H,6-10H2,1-5H3/b16-13+
InChIKeyGRDPLGIXHHLKRR-DTQAZKPQSA-N
XLogP1.56
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(carbamothioylamino)-4,5-bis(2-methoxyethoxy)benzoate
CID 169356168
dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
CID 168566438
dimethyl (E)-2-(4-chloro-5-ethoxycarbonyl-2-fluoroanilino)but-2-enedioate
CID 168570203
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate (CID 168567846) is dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate is CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate?
The InChIKey is GRDPLGIXHHLKRR-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H29NO10/c1-6-30-20(24)14-11-17(31-9-7-26-2)18(32-10-8-27-3)12-15(14)22-16(21(25)29-5)13-19(23)28-4/h11-13,22H,6-10H2,1-5H3/b16-13+.
What are the key properties of dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate has a molecular weight of 455.46 g/mol, XLogP of 1.56, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-ethoxycarbonyl-4,5-bis(2-methoxyethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168567846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).