methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate

C21H20O8 — CID 171810891

IUPACmethyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C=O)c(C(=O)OC)c2)cc1C=O
InChIInChI=1S/C21H20O8/c1-26-20(24)18-7-6-16(10-15(18)13-23)28-8-3-9-29-17-5-4-14(12-22)19(11-17)21(25)27-2/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyPLBWFIHPLRZDLK-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.73
Rot. Bonds10

About methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate

methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate (PubChem CID 171810891) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
PubChem CID171810891
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namemethyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCOc2ccc(C=O)c(C(=O)OC)c2)cc1C=O
InChIInChI=1S/C21H20O8/c1-26-20(24)18-7-6-16(10-15(18)13-23)28-8-3-9-29-17-5-4-14(12-22)19(11-17)21(25)27-2/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyPLBWFIHPLRZDLK-UHFFFAOYSA-N
XLogP2.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methoxymethane;methyl 5-[3-(4-formyl-3-methylphenoxy)propoxy]-2-methylbenzoate
CID 171810853
methoxymethane;methyl 2-(bromomethyl)-4-[2-[4-(bromomethyl)-3-formylphenoxy]ethoxy]-3-chlorobenzoate
CID 171810763
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
methyl 2-ethenyl-5-ethoxybenzoate
CID 45094065
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
methyl 2-hydroxy-4-(2-hydroxyethoxy)benzoate
CID 586358
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate?
The IUPAC name of methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate (CID 171810891) is methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate.
What is the SMILES notation for methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate?
The canonical SMILES for methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate is COC(=O)c1ccc(OCCCOc2ccc(C=O)c(C(=O)OC)c2)cc1C=O.
What is the InChIKey of methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate?
The InChIKey is PLBWFIHPLRZDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-26-20(24)18-7-6-16(10-15(18)13-23)28-8-3-9-29-17-5-4-14(12-22)19(11-17)21(25)27-2/h4-7,10-13H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate?
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate has a molecular weight of 400.38 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate is sourced from PubChem (CID 171810891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).