1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate

C26H18O10 — CID 166171275

IUPAC1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)OC=O)c(C)c3)cc2)ccc1C=O
InChIInChI=1S/C26H18O10/c1-15-11-16(5-10-21(15)26(32)34-14-28)23(29)35-19-6-8-20(9-7-19)36-24(30)17-3-4-18(13-27)22(12-17)25(31)33-2/h3-14H,1-2H3
InChIKeyKJLQJBJJODWGQA-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.35
Rot. Bonds8

About 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate

1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate (PubChem CID 166171275) has the molecular formula C26H18O10 and a molecular weight of 490.42 g/mol. Its IUPAC name is 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate
PubChem CID166171275
Molecular FormulaC26H18O10
Molecular Weight490.42 g/mol
Exact Mass490.09
IUPAC Name1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)OC=O)c(C)c3)cc2)ccc1C=O
InChIInChI=1S/C26H18O10/c1-15-11-16(5-10-21(15)26(32)34-14-28)23(29)35-19-6-8-20(9-7-19)36-24(30)17-3-4-18(13-27)22(12-17)25(31)33-2/h3-14H,1-2H3
InChIKeyKJLQJBJJODWGQA-UHFFFAOYSA-N
XLogP3.35
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate
CID 58835187
methyl formate;methyl 2-formyl-5-[4-[2-[4-(4-formyl-3-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzoate
CID 163401735
1-O-bromo 4-O-methyl 2-methylbenzene-1,4-dicarboxylate
CID 174737774
methyl 4-(2-chloropropanoyl)-2-methylbenzoate
CID 134635112
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739
methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate
CID 171810868
methyl 4-formyl-3-iodobenzoate
CID 131403378

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate (CID 166171275) is 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)Oc2ccc(OC(=O)c3ccc(C(=O)OC=O)c(C)c3)cc2)ccc1C=O.
What is the InChIKey of 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate?
The InChIKey is KJLQJBJJODWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O10/c1-15-11-16(5-10-21(15)26(32)34-14-28)23(29)35-19-6-8-20(9-7-19)36-24(30)17-3-4-18(13-27)22(12-17)25(31)33-2/h3-14H,1-2H3.
What are the key properties of 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate?
1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate has a molecular weight of 490.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 166171275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).