[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate

C39H28Cl4O8 — CID 10372994

IUPAC[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate
SMILESC=CCc1c(O)c(OC)cc2c1[C@H](c1cc(OC(=O)c3c(Cl)cccc3Cl)cc(OC(=O)c3c(Cl)cccc3Cl)c1)[C@@H](c1ccc(OC)cc1)O2
InChIInChI=1S/C39H28Cl4O8/c1-4-7-25-33-30(19-31(48-3)36(25)44)51-37(20-12-14-22(47-2)15-13-20)32(33)21-16-23(49-38(45)34-26(40)8-5-9-27(34)41)18-24(17-21)50-39(46)35-28(42)10-6-11-29(35)43/h4-6,8-19,32,37,44H,1,7H2,2-3H3/t32-,37+/m0/s1
InChIKeyOHUUCZLUSMLBNM-NBWQQBAWSA-N
MW766.46 g/mol
LogP10.46
Rot. Bonds10

About [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate

[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate (PubChem CID 10372994) has the molecular formula C39H28Cl4O8 and a molecular weight of 766.46 g/mol. Its IUPAC name is [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate
PubChem CID10372994
Molecular FormulaC39H28Cl4O8
Molecular Weight766.46 g/mol
Exact Mass764.05
IUPAC Name[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate
SMILESC=CCc1c(O)c(OC)cc2c1[C@H](c1cc(OC(=O)c3c(Cl)cccc3Cl)cc(OC(=O)c3c(Cl)cccc3Cl)c1)[C@@H](c1ccc(OC)cc1)O2
InChIInChI=1S/C39H28Cl4O8/c1-4-7-25-33-30(19-31(48-3)36(25)44)51-37(20-12-14-22(47-2)15-13-20)32(33)21-16-23(49-38(45)34-26(40)8-5-9-27(34)41)18-24(17-21)50-39(46)35-28(42)10-6-11-29(35)43/h4-6,8-19,32,37,44H,1,7H2,2-3H3/t32-,37+/m0/s1
InChIKeyOHUUCZLUSMLBNM-NBWQQBAWSA-N
XLogP10.46
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.46
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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[4-[(Z)-2-[(2S,3S)-6-acetyloxy-2-(4-acetyloxyphenyl)-3-(3,5-diacetyloxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenyl] acetate
CID 53307292
3-methoxy-1-prop-2-enylnaphthalen-2-ol
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(2R,3S,4R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 14080194
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19128529
(2S,3S)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 5314855
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
7-chloro-2-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 10786053
4-[3-(hydroxymethyl)-5-methoxy-7-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
CID 91164341
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
CID 4838182

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate?
The IUPAC name of [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate (CID 10372994) is [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate?
The canonical SMILES for [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate is C=CCc1c(O)c(OC)cc2c1[C@H](c1cc(OC(=O)c3c(Cl)cccc3Cl)cc(OC(=O)c3c(Cl)cccc3Cl)c1)[C@@H](c1ccc(OC)cc1)O2.
What is the InChIKey of [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate?
The InChIKey is OHUUCZLUSMLBNM-NBWQQBAWSA-N. The full InChI is InChI=1S/C39H28Cl4O8/c1-4-7-25-33-30(19-31(48-3)36(25)44)51-37(20-12-14-22(47-2)15-13-20)32(33)21-16-23(49-38(45)34-26(40)8-5-9-27(34)41)18-24(17-21)50-39(46)35-28(42)10-6-11-29(35)43/h4-6,8-19,32,37,44H,1,7H2,2-3H3/t32-,37+/m0/s1.
What are the key properties of [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate?
[3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate has a molecular weight of 766.46 g/mol, XLogP of 10.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorobenzoyl)oxy-5-[(2S,3S)-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-prop-2-enyl-2,3-dihydro-1-benzofuran-3-yl]phenyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 10372994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).