1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate

C20H18O7 — CID 177419239

IUPAC1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate
SMILESCOC(=O)/C(C(=O)Oc1ccccc1)=C(/C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C20H18O7/c1-24-14-11-9-13(10-12-14)16(18(21)25-2)17(19(22)26-3)20(23)27-15-7-5-4-6-8-15/h4-12H,1-3H3/b17-16-
InChIKeyIEJCCRSKAOBVDH-MSUUIHNZSA-N
MW370.36 g/mol
LogP2.40
Rot. Bonds6

About 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate

1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate (PubChem CID 177419239) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate
PubChem CID177419239
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate
SMILESCOC(=O)/C(C(=O)Oc1ccccc1)=C(/C(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C20H18O7/c1-24-14-11-9-13(10-12-14)16(18(21)25-2)17(19(22)26-3)20(23)27-15-7-5-4-6-8-15/h4-12H,1-3H3/b17-16-
InChIKeyIEJCCRSKAOBVDH-MSUUIHNZSA-N
XLogP2.40
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

anisole;methyl 4-methoxybenzoate
CID 158093995
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
1-O-methyl 3-O-phenyl (2E)-2-(1-anilinoethylidene)propanedioate
CID 177473997
methyl 3-cyano-2-(4-methoxyphenyl)but-2-enoate
CID 91334689
1-methoxy-4-(1-phenoxyethenyl)benzene
CID 89029241
diphenyl oxalate;ethane
CID 162013592
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
2-deuterio-4-methoxy-N-phenylbenzamide
CID 141045741
anisole;ethane;propan-2-one
CID 164986667
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate?
The IUPAC name of 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate (CID 177419239) is 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate is COC(=O)/C(C(=O)Oc1ccccc1)=C(/C(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate?
The InChIKey is IEJCCRSKAOBVDH-MSUUIHNZSA-N. The full InChI is InChI=1S/C20H18O7/c1-24-14-11-9-13(10-12-14)16(18(21)25-2)17(19(22)26-3)20(23)27-15-7-5-4-6-8-15/h4-12H,1-3H3/b17-16-.
What are the key properties of 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate?
1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dimethyl 1-O-phenyl (Z)-2-(4-methoxyphenyl)ethene-1,1,2-tricarboxylate is sourced from PubChem (CID 177419239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).