bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate

C25H26O8 — CID 141044770

IUPACbis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C(=O)OC)c1ccc(C)cc1)C(=O)OC(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C25H26O8/c1-15-6-10-18(11-7-15)21(24(28)30-4)32-20(26)14-17(3)23(27)33-22(25(29)31-5)19-12-8-16(2)9-13-19/h6-13,21-22H,3,14H2,1-2,4-5H3
InChIKeyKCGHFQISKGVOQC-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.46
Rot. Bonds9

About bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate

bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate (PubChem CID 141044770) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
PubChem CID141044770
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Namebis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
SMILESC=C(CC(=O)OC(C(=O)OC)c1ccc(C)cc1)C(=O)OC(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C25H26O8/c1-15-6-10-18(11-7-15)21(24(28)30-4)32-20(26)14-17(3)23(27)33-22(25(29)31-5)19-12-8-16(2)9-13-19/h6-13,21-22H,3,14H2,1-2,4-5H3
InChIKeyKCGHFQISKGVOQC-UHFFFAOYSA-N
XLogP3.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.46
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'}

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Related Compounds

3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
bis(2-cyclopentyl-2-oxo-1-phenylethyl) 2-methylidenebutanedioate
CID 141044741
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
bis[2-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate
CID 139902504
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
propan-2-yl 2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
CID 15507734
ethyl (4R)-4-hydroxy-2-methylidene-4-(4-methylphenyl)butanoate
CID 162411306
dimethyl (2R)-2-[(R)-acetyloxy-(4-methylphenyl)methyl]butanedioate
CID 102317556
3-[2-(4-methylphenyl)-1-naphthalen-1-yl-2-oxoethoxy]carbonylbut-3-enoic acid
CID 161072463

Frequently Asked Questions

What is the IUPAC name of bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The IUPAC name of bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate (CID 141044770) is bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate.
What is the SMILES notation for bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The canonical SMILES for bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate is C=C(CC(=O)OC(C(=O)OC)c1ccc(C)cc1)C(=O)OC(C(=O)OC)c1ccc(C)cc1.
What is the InChIKey of bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
The InChIKey is KCGHFQISKGVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O8/c1-15-6-10-18(11-7-15)21(24(28)30-4)32-20(26)14-17(3)23(27)33-22(25(29)31-5)19-12-8-16(2)9-13-19/h6-13,21-22H,3,14H2,1-2,4-5H3.
What are the key properties of bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate?
bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate has a molecular weight of 454.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methoxy-1-(4-methylphenyl)-2-oxoethyl] 2-methylidenebutanedioate is sourced from PubChem (CID 141044770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).