methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate

C31H26Cl4O7 — CID 66719351

IUPACmethyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate
SMILESCOC(=O)C(O)(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(O)(CO)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H26Cl4O7/c1-40-29(37)31(39,22-6-10-24(11-7-22)42-17-20-3-13-26(33)28(35)15-20)30(38,18-36)21-4-8-23(9-5-21)41-16-19-2-12-25(32)27(34)14-19/h2-15,36,38-39H,16-18H2,1H3
InChIKeyBWHIAUCJYPTOCA-UHFFFAOYSA-N
MW652.35 g/mol
LogP6.70
Rot. Bonds11

About methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate

methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate (PubChem CID 66719351) has the molecular formula C31H26Cl4O7 and a molecular weight of 652.35 g/mol. Its IUPAC name is methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate.

Molecular Properties

Compound Namemethyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate
PubChem CID66719351
Molecular FormulaC31H26Cl4O7
Molecular Weight652.35 g/mol
Exact Mass650.04
IUPAC Namemethyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate
SMILESCOC(=O)C(O)(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(O)(CO)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C31H26Cl4O7/c1-40-29(37)31(39,22-6-10-24(11-7-22)42-17-20-3-13-26(33)28(35)15-20)30(38,18-36)21-4-8-23(9-5-21)41-16-19-2-12-25(32)27(34)14-19/h2-15,36,38-39H,16-18H2,1H3
InChIKeyBWHIAUCJYPTOCA-UHFFFAOYSA-N
XLogP6.70
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.35
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate with MolForge

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 163934815
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734
(2R)-2-amino-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-methylbutan-1-ol
CID 134817265
[(2S)-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-hydroxy-2-methylbutan-2-yl]azanium
CID 138319054
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207
[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 22687493
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957
2-(4-chlorophenoxy)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]ethanone
CID 2801382
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131847801

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate?
The IUPAC name of methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate (CID 66719351) is methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate.
What is the SMILES notation for methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate?
The canonical SMILES for methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate is COC(=O)C(O)(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(O)(CO)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate?
The InChIKey is BWHIAUCJYPTOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl4O7/c1-40-29(37)31(39,22-6-10-24(11-7-22)42-17-20-3-13-26(33)28(35)15-20)30(38,18-36)21-4-8-23(9-5-21)41-16-19-2-12-25(32)27(34)14-19/h2-15,36,38-39H,16-18H2,1H3.
What are the key properties of methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate?
methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate has a molecular weight of 652.35 g/mol, XLogP of 6.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2,3,4-trihydroxybutanoate is sourced from PubChem (CID 66719351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).