methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate

C20H17ClO8 — CID 171810868

IUPACmethyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate
SMILESCOC(=O)c1cccc(OC(Cl)C(C=O)Oc2ccc(C=O)c(C(=O)OC)c2)c1
InChIInChI=1S/C20H17ClO8/c1-26-19(24)12-4-3-5-14(8-12)29-18(21)17(11-23)28-15-7-6-13(10-22)16(9-15)20(25)27-2/h3-11,17-18H,1-2H3
InChIKeyMOIIMWYACCMTJG-UHFFFAOYSA-N
MW420.80 g/mol
LogP2.66
Rot. Bonds9

About methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate

methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate (PubChem CID 171810868) has the molecular formula C20H17ClO8 and a molecular weight of 420.80 g/mol. Its IUPAC name is methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate.

Molecular Properties

Compound Namemethyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate
PubChem CID171810868
Molecular FormulaC20H17ClO8
Molecular Weight420.80 g/mol
Exact Mass420.06
IUPAC Namemethyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate
SMILESCOC(=O)c1cccc(OC(Cl)C(C=O)Oc2ccc(C=O)c(C(=O)OC)c2)c1
InChIInChI=1S/C20H17ClO8/c1-26-19(24)12-4-3-5-14(8-12)29-18(21)17(11-23)28-15-7-6-13(10-22)16(9-15)20(25)27-2/h3-11,17-18H,1-2H3
InChIKeyMOIIMWYACCMTJG-UHFFFAOYSA-N
XLogP2.66
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.80
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-bromo-4-formylphenoxy)benzoate
CID 59525517
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
CID 59716384
CID 59716384
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate
CID 166171275
methyl 3-acetyloxybenzoate
CID 577969
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-diphenoxyboranyloxybenzoate
CID 142687972
methyl 3-carbamoyloxybenzoate
CID 795113

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate?
The IUPAC name of methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate (CID 171810868) is methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate.
What is the SMILES notation for methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate?
The canonical SMILES for methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate is COC(=O)c1cccc(OC(Cl)C(C=O)Oc2ccc(C=O)c(C(=O)OC)c2)c1.
What is the InChIKey of methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate?
The InChIKey is MOIIMWYACCMTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO8/c1-26-19(24)12-4-3-5-14(8-12)29-18(21)17(11-23)28-15-7-6-13(10-22)16(9-15)20(25)27-2/h3-11,17-18H,1-2H3.
What are the key properties of methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate?
methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate has a molecular weight of 420.80 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-chloro-1-(3-methoxycarbonylphenoxy)-3-oxopropan-2-yl]oxy-2-formylbenzoate is sourced from PubChem (CID 171810868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).