dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate

C24H24O8 — CID 92528584

IUPACdimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1ccccc1[C@H](C(=O)OC)c1ccccc1CC(=O)OC
InChIInChI=1S/C24H24O8/c1-29-20(25)13-15-9-5-6-10-16(15)22(24(28)32-4)18-12-8-7-11-17(18)19(23(27)31-3)14-21(26)30-2/h5-12,14,22H,13H2,1-4H3/b19-14+/t22-/m1/s1
InChIKeyFEHZWAUEBANTQK-PGPKDTDWSA-N
MW440.45 g/mol
LogP2.44
Rot. Bonds8

About dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate

dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate (PubChem CID 92528584) has the molecular formula C24H24O8 and a molecular weight of 440.45 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate
PubChem CID92528584
Molecular FormulaC24H24O8
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Namedimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1ccccc1[C@H](C(=O)OC)c1ccccc1CC(=O)OC
InChIInChI=1S/C24H24O8/c1-29-20(25)13-15-9-5-6-10-16(15)22(24(28)32-4)18-12-8-7-11-17(18)19(23(27)31-3)14-21(26)30-2/h5-12,14,22H,13H2,1-4H3/b19-14+/t22-/m1/s1
InChIKeyFEHZWAUEBANTQK-PGPKDTDWSA-N
XLogP2.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-2-[2-[2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate
CID 5358831
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
CID 171872872
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
CID 168569667
methyl 3-[2-(bromomethyl)phenyl]-3-methoxyprop-2-enoate
CID 54337948
dimethyl (Z)-2-phenylmethoxybut-2-enedioate
CID 10988690
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
methyl 2-[2-[(1-aminocyclopropyl)methyl]phenyl]acetate
CID 115031363
methyl 2-[2-(fluoromethyl)phenyl]-2-hydroxyacetate
CID 117287616
methyl 2-[2-[(E)-5-hydroxypent-2-en-3-yl]phenyl]acetate
CID 146431842

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate (CID 92528584) is dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)c1ccccc1[C@H](C(=O)OC)c1ccccc1CC(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate?
The InChIKey is FEHZWAUEBANTQK-PGPKDTDWSA-N. The full InChI is InChI=1S/C24H24O8/c1-29-20(25)13-15-9-5-6-10-16(15)22(24(28)32-4)18-12-8-7-11-17(18)19(23(27)31-3)14-21(26)30-2/h5-12,14,22H,13H2,1-4H3/b19-14+/t22-/m1/s1.
What are the key properties of dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate?
dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate has a molecular weight of 440.45 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate is sourced from PubChem (CID 92528584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).