(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C35H36N2O7 — CID 46906299

IUPAC(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(Cc3cccc(/C(O)=C/C(=O)C(=O)O)c3)cc2)c1
InChIInChI=1S/C35H36N2O7/c1-21(2)32-29(17-27-13-22(3)12-23(4)14-27)37(35(43)36-33(32)40)20-44-19-25-10-8-24(9-11-25)15-26-6-5-7-28(16-26)30(38)18-31(39)34(41)42/h5-14,16,18,21,38H,15,17,19-20H2,1-4H3,(H,41,42)(H,36,40,43)/b30-18-
InChIKeyMZVRTVGPWDNJKI-YKQZZPSBSA-N
MW596.68 g/mol
LogP5.19
Rot. Bonds12

About (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 46906299) has the molecular formula C35H36N2O7 and a molecular weight of 596.68 g/mol. Its IUPAC name is (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID46906299
Molecular FormulaC35H36N2O7
Molecular Weight596.68 g/mol
Exact Mass596.25
IUPAC Name(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(Cc3cccc(/C(O)=C/C(=O)C(=O)O)c3)cc2)c1
InChIInChI=1S/C35H36N2O7/c1-21(2)32-29(17-27-13-22(3)12-23(4)14-27)37(35(43)36-33(32)40)20-44-19-25-10-8-24(9-11-25)15-26-6-5-7-28(16-26)30(38)18-31(39)34(41)42/h5-14,16,18,21,38H,15,17,19-20H2,1-4H3,(H,41,42)(H,36,40,43)/b30-18-
InChIKeyMZVRTVGPWDNJKI-YKQZZPSBSA-N
XLogP5.19
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.68
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 46906299) is (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(Cc3cccc(/C(O)=C/C(=O)C(=O)O)c3)cc2)c1.
What is the InChIKey of (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is MZVRTVGPWDNJKI-YKQZZPSBSA-N. The full InChI is InChI=1S/C35H36N2O7/c1-21(2)32-29(17-27-13-22(3)12-23(4)14-27)37(35(43)36-33(32)40)20-44-19-25-10-8-24(9-11-25)15-26-6-5-7-28(16-26)30(38)18-31(39)34(41)42/h5-14,16,18,21,38H,15,17,19-20H2,1-4H3,(H,41,42)(H,36,40,43)/b30-18-.
What are the key properties of (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 596.68 g/mol, XLogP of 5.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 46906299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).