tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate

C19H21NO10 — CID 54720956

IUPACtetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C(O)=C(C(=O)OC)C(C(=O)OC)=C(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C19H21NO10/c1-26-11-8-6-10(7-9-11)20-14(18(24)29-4)12(16(22)27-2)13(17(23)28-3)15(21)19(25)30-5/h6-9,20-21H,1-5H3
InChIKeyTZIGHOXIFQFGQC-UHFFFAOYSA-N
MW423.37 g/mol
LogP0.87
Rot. Bonds8

About tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate

tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate (PubChem CID 54720956) has the molecular formula C19H21NO10 and a molecular weight of 423.37 g/mol. Its IUPAC name is tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate
PubChem CID54720956
Molecular FormulaC19H21NO10
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Nametetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C(O)=C(C(=O)OC)C(C(=O)OC)=C(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C19H21NO10/c1-26-11-8-6-10(7-9-11)20-14(18(24)29-4)12(16(22)27-2)13(17(23)28-3)15(21)19(25)30-5/h6-9,20-21H,1-5H3
InChIKeyTZIGHOXIFQFGQC-UHFFFAOYSA-N
XLogP0.87
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-methoxyphenyl)urea
CID 139045428
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)carbamoyl-methylphosphanyl]formamide
CID 138969517
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate (CID 54720956) is tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate is COC(=O)C(O)=C(C(=O)OC)C(C(=O)OC)=C(Nc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate?
The InChIKey is TZIGHOXIFQFGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO10/c1-26-11-8-6-10(7-9-11)20-14(18(24)29-4)12(16(22)27-2)13(17(23)28-3)15(21)19(25)30-5/h6-9,20-21H,1-5H3.
What are the key properties of tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate?
tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate has a molecular weight of 423.37 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1-hydroxy-4-(4-methoxyanilino)buta-1,3-diene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 54720956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).