methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate

C26H22Cl2O10 — CID 102564538

IUPACmethyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
SMILESCOC(=O)CC(C1=C(O)C(=O)C(C(CC(=O)OC)c2ccc(O)c(Cl)c2)=C(O)C1=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C26H22Cl2O10/c1-37-19(31)9-13(11-3-5-17(29)15(27)7-11)21-23(33)25(35)22(26(36)24(21)34)14(10-20(32)38-2)12-4-6-18(30)16(28)8-12/h3-8,13-14,29-30,33,36H,9-10H2,1-2H3
InChIKeyOSKUNDKCYUYNLU-UHFFFAOYSA-N
MW565.36 g/mol
LogP4.17
Rot. Bonds8

About methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate

methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate (PubChem CID 102564538) has the molecular formula C26H22Cl2O10 and a molecular weight of 565.36 g/mol. Its IUPAC name is methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
PubChem CID102564538
Molecular FormulaC26H22Cl2O10
Molecular Weight565.36 g/mol
Exact Mass564.06
IUPAC Namemethyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
SMILESCOC(=O)CC(C1=C(O)C(=O)C(C(CC(=O)OC)c2ccc(O)c(Cl)c2)=C(O)C1=O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C26H22Cl2O10/c1-37-19(31)9-13(11-3-5-17(29)15(27)7-11)21-23(33)25(35)22(26(36)24(21)34)14(10-20(32)38-2)12-4-6-18(30)16(28)8-12/h3-8,13-14,29-30,33,36H,9-10H2,1-2H3
InChIKeyOSKUNDKCYUYNLU-UHFFFAOYSA-N
XLogP4.17
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.36
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate with MolForge

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Related Compounds

methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
CID 99998573
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate
CID 99999484
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
methyl 3-(3-chloro-4-hydroxyphenyl)-3-hydroxy-2-methylpropanoate
CID 62394188
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate
CID 102564510
5-[(1R)-1-amino-3-methoxy-3-oxopropyl]-2-hydroxybenzoic acid;hydrochloride
CID 171250288
[(1R,2R)-1-(3-chloro-4-hydroxyphenyl)-3-ethoxy-1-hydroxy-3-oxopropan-2-yl]azanium chloride
CID 10957416

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?
The IUPAC name of methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate (CID 102564538) is methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate.
What is the SMILES notation for methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?
The canonical SMILES for methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate is COC(=O)CC(C1=C(O)C(=O)C(C(CC(=O)OC)c2ccc(O)c(Cl)c2)=C(O)C1=O)c1ccc(O)c(Cl)c1.
What is the InChIKey of methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?
The InChIKey is OSKUNDKCYUYNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2O10/c1-37-19(31)9-13(11-3-5-17(29)15(27)7-11)21-23(33)25(35)22(26(36)24(21)34)14(10-20(32)38-2)12-4-6-18(30)16(28)8-12/h3-8,13-14,29-30,33,36H,9-10H2,1-2H3.
What are the key properties of methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate?
methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate has a molecular weight of 565.36 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate is sourced from PubChem (CID 102564538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).