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

C29H30N2O7 — CID 127035235

IUPACethyl 6-ethyl-1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-2-oxo-4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)c1CC
InChIInChI=1S/C29H30N2O7/c1-5-22-25(28(35)37-6-2)26(21-10-8-7-9-11-21)30-29(36)31(22)17-19-12-14-20(15-13-19)23(32)16-24(33)27(34)38-18(3)4/h7-16,18,32H,5-6,17H2,1-4H3/b23-16-
InChIKeyFMBMKZYNSXENBK-KQWNVCNZSA-N
MW518.57 g/mol
LogP4.12
Rot. Bonds10

About 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

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 (PubChem CID 127035235) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 6-ethyl-1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-2-oxo-4-phenylpyrimidine-5-carboxylate
PubChem CID127035235
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Nameethyl 6-ethyl-1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-2-oxo-4-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)c1CC
InChIInChI=1S/C29H30N2O7/c1-5-22-25(28(35)37-6-2)26(21-10-8-7-9-11-21)30-29(36)31(22)17-19-12-14-20(15-13-19)23(32)16-24(33)27(34)38-18(3)4/h7-16,18,32H,5-6,17H2,1-4H3/b23-16-
InChIKeyFMBMKZYNSXENBK-KQWNVCNZSA-N
XLogP4.12
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
propan-2-yl 4-[(3,5-diphenyl-1,2,4-triazol-4-yl)methyl]benzoate
CID 2214445
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
ethyl 2-benzyl-3-ethyl-1-oxopyrimido[1,6-a]indole-4-carboxylate
CID 162407907
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(-c2ccccc2)nc(=O)n(Cc2ccc(/C(O)=C/C(=O)C(=O)OC(C)C)cc2)c1CC.
What is the InChIKey of 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?
The InChIKey is FMBMKZYNSXENBK-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-5-22-25(28(35)37-6-2)26(21-10-8-7-9-11-21)30-29(36)31(22)17-19-12-14-20(15-13-19)23(32)16-24(33)27(34)38-18(3)4/h7-16,18,32H,5-6,17H2,1-4H3/b23-16-.
What are the key properties of 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?
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 has a molecular weight of 518.57 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127035235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).