dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate

C21H20INO7 — CID 168569921

IUPACdimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(I)cc(C(=O)OC)cc1OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H20INO7/c1-27-18(24)11-16(21(26)29-3)23-19-15(22)9-14(20(25)28-2)10-17(19)30-12-13-7-5-4-6-8-13/h4-11,23H,12H2,1-3H3/b16-11+
InChIKeyLMKLZAVEYJUGSC-LFIBNONCSA-N
MW525.30 g/mol
LogP3.30
Rot. Bonds8

About dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate

dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate (PubChem CID 168569921) has the molecular formula C21H20INO7 and a molecular weight of 525.30 g/mol. Its IUPAC name is dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
PubChem CID168569921
Molecular FormulaC21H20INO7
Molecular Weight525.30 g/mol
Exact Mass525.03
IUPAC Namedimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(I)cc(C(=O)OC)cc1OCc1ccccc1)C(=O)OC
InChIInChI=1S/C21H20INO7/c1-27-18(24)11-16(21(26)29-3)23-19-15(22)9-14(20(25)28-2)10-17(19)30-12-13-7-5-4-6-8-13/h4-11,23H,12H2,1-3H3/b16-11+
InChIKeyLMKLZAVEYJUGSC-LFIBNONCSA-N
XLogP3.30
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.30
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-iodo-5-phenylmethoxy-4-(1,2,2-tricyanoethenylamino)benzoate
CID 168607815
methyl 4-(2,2-dicyanoethenylamino)-3-iodo-5-phenylmethoxybenzoate
CID 168542705
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate (CID 168569921) is dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(I)cc(C(=O)OC)cc1OCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate?
The InChIKey is LMKLZAVEYJUGSC-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20INO7/c1-27-18(24)11-16(21(26)29-3)23-19-15(22)9-14(20(25)28-2)10-17(19)30-12-13-7-5-4-6-8-13/h4-11,23H,12H2,1-3H3/b16-11+.
What are the key properties of dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate?
dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate has a molecular weight of 525.30 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate is sourced from PubChem (CID 168569921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).