4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate

C24H22O10 — CID 90064872

IUPAC4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)Oc1cc(-c2ccc(OC)c(OC(=O)/C=C/C(=O)OC)c2)ccc1OC
InChIInChI=1S/C24H22O10/c1-29-17-7-5-15(13-19(17)33-23(27)11-9-21(25)31-3)16-6-8-18(30-2)20(14-16)34-24(28)12-10-22(26)32-4/h5-14H,1-4H3/b11-9+,12-10+
InChIKeyTWUBLDGGNDFKTO-WGDLNXRISA-N
MW470.43 g/mol
LogP2.64
Rot. Bonds9

About 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 90064872) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID90064872
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Name4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)Oc1cc(-c2ccc(OC)c(OC(=O)/C=C/C(=O)OC)c2)ccc1OC
InChIInChI=1S/C24H22O10/c1-29-17-7-5-15(13-19(17)33-23(27)11-9-21(25)31-3)16-6-8-18(30-2)20(14-16)34-24(28)12-10-22(26)32-4/h5-14H,1-4H3/b11-9+,12-10+
InChIKeyTWUBLDGGNDFKTO-WGDLNXRISA-N
XLogP2.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444606
3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887229
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate (CID 90064872) is 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)Oc1cc(-c2ccc(OC)c(OC(=O)/C=C/C(=O)OC)c2)ccc1OC.
What is the InChIKey of 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is TWUBLDGGNDFKTO-WGDLNXRISA-N. The full InChI is InChI=1S/C24H22O10/c1-29-17-7-5-15(13-19(17)33-23(27)11-9-21(25)31-3)16-6-8-18(30-2)20(14-16)34-24(28)12-10-22(26)32-4/h5-14H,1-4H3/b11-9+,12-10+.
What are the key properties of 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 470.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-methoxy-5-[4-methoxy-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyphenyl]phenyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 90064872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).