ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate

C31H34N2O8 — CID 127035236

IUPACethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)c1C(C)C
InChIInChI=1S/C31H34N2O8/c1-7-40-30(37)26-27(22-12-14-23(39-6)15-13-22)32-31(38)33(28(26)18(2)3)17-20-8-10-21(11-9-20)24(34)16-25(35)29(36)41-19(4)5/h8-16,18-19,34H,7,17H2,1-6H3/b24-16-
InChIKeyLIICZSHJQCOBNW-JLPGSUDCSA-N
MW562.62 g/mol
LogP4.69
Rot. Bonds11

About ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate

ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 127035236) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID127035236
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Nameethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)c1C(C)C
InChIInChI=1S/C31H34N2O8/c1-7-40-30(37)26-27(22-12-14-23(39-6)15-13-22)32-31(38)33(28(26)18(2)3)17-20-8-10-21(11-9-20)24(34)16-25(35)29(36)41-19(4)5/h8-16,18-19,34H,7,17H2,1-6H3/b24-16-
InChIKeyLIICZSHJQCOBNW-JLPGSUDCSA-N
XLogP4.69
TPSA134.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-ethyl-1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-2-oxo-4-phenylpyrimidine-5-carboxylate
CID 127035235
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 143011204
ethyl 6-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 53204701
6-(4-ethylphenyl)-5-methyl-3-propan-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82227732
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
CID 102333626
ethyl 2-(4-methoxyphenyl)-8-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methyl-5-oxoimidazo[1,2-a]pyrimidine-6-carboxylate
CID 118631114
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl 4-hydroxy-2-oxo-4-(4-prop-1-en-2-ylphenyl)but-3-enoate
CID 86665340

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate (CID 127035236) is ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)nc(=O)n(Cc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)c1C(C)C.
What is the InChIKey of ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is LIICZSHJQCOBNW-JLPGSUDCSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-7-40-30(37)26-27(22-12-14-23(39-6)15-13-22)32-31(38)33(28(26)18(2)3)17-20-8-10-21(11-9-20)24(34)16-25(35)29(36)41-19(4)5/h8-16,18-19,34H,7,17H2,1-6H3/b24-16-.
What are the key properties of ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate?
ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-4-(4-methoxyphenyl)-2-oxo-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 127035236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).