[2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate

C42H31Cl8NO12 — CID 23621110

IUPAC[2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OCC(OC(=O)c1c(Cl)ccc(Cl)c1OC)N(c1ccccc1)C(COC(=O)c1c(Cl)ccc(Cl)c1OC)OC(=O)c1c(Cl)ccc(Cl)c1OC
InChIInChI=1S/C42H31Cl8NO12/c1-56-35-25(47)14-10-21(43)31(35)39(52)60-18-29(62-41(54)33-23(45)12-16-27(49)37(33)58-3)51(20-8-6-5-7-9-20)30(63-42(55)34-24(46)13-17-28(50)38(34)59-4)19-61-40(53)32-22(44)11-15-26(48)36(32)57-2/h5-17,29-30H,18-19H2,1-4H3
InChIKeyODZCKSLGSGVIBH-UHFFFAOYSA-N
MW1025.33 g/mol
LogP11.83
Rot. Bonds17

About [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate

[2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate (PubChem CID 23621110) has the molecular formula C42H31Cl8NO12 and a molecular weight of 1025.33 g/mol. Its IUPAC name is [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate
PubChem CID23621110
Molecular FormulaC42H31Cl8NO12
Molecular Weight1025.33 g/mol
Exact Mass1020.94
IUPAC Name[2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OCC(OC(=O)c1c(Cl)ccc(Cl)c1OC)N(c1ccccc1)C(COC(=O)c1c(Cl)ccc(Cl)c1OC)OC(=O)c1c(Cl)ccc(Cl)c1OC
InChIInChI=1S/C42H31Cl8NO12/c1-56-35-25(47)14-10-21(43)31(35)39(52)60-18-29(62-41(54)33-23(45)12-16-27(49)37(33)58-3)51(20-8-6-5-7-9-20)30(63-42(55)34-24(46)13-17-28(50)38(34)59-4)19-61-40(53)32-22(44)11-15-26(48)36(32)57-2/h5-17,29-30H,18-19H2,1-4H3
InChIKeyODZCKSLGSGVIBH-UHFFFAOYSA-N
XLogP11.83
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.33
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dichloro-2-methoxy-N-methyl-N-phenylbenzamide
CID 86210175
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
[(Z)-(1-amino-2-phenylethylidene)amino] 3,6-dichloro-2-methoxybenzoate
CID 164870384
2-(2-aminoethoxy)ethyl 3,6-dichloro-2-methoxybenzoate
CID 68783214
2-[2-(dimethylamino)ethoxy]ethyl 3,6-dichloro-2-methoxybenzoate
CID 166995748
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
3,6-dichloro-2-methoxy-N-(1-phenylethyl)benzamide
CID 2788458
2-[(3,6-dichloro-2-methoxybenzoyl)amino]oxyacetic acid
CID 14097342
[(2R,3S,4R,5R)-5-azido-2,3,4-trihydroxy-6-oxohexyl] 3,6-dichloro-2-methoxybenzoate
CID 168895904
2-[(3,6-dichloro-2-methoxybenzoyl)amino]oxy-3-pyridin-2-ylpropanoic acid
CID 88619765
[4-(3,6-dichloro-2-methoxybenzoyl)oxyphthalazin-1-yl] 3,6-dichloro-2-methoxybenzoate;[6-(3,6-dichloro-2-methoxybenzoyl)oxypyridazin-3-yl] 3,6-dichloro-2-methoxybenzoate
CID 160861566
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716

Frequently Asked Questions

What is the IUPAC name of [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate (CID 23621110) is [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)OCC(OC(=O)c1c(Cl)ccc(Cl)c1OC)N(c1ccccc1)C(COC(=O)c1c(Cl)ccc(Cl)c1OC)OC(=O)c1c(Cl)ccc(Cl)c1OC.
What is the InChIKey of [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate?
The InChIKey is ODZCKSLGSGVIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31Cl8NO12/c1-56-35-25(47)14-10-21(43)31(35)39(52)60-18-29(62-41(54)33-23(45)12-16-27(49)37(33)58-3)51(20-8-6-5-7-9-20)30(63-42(55)34-24(46)13-17-28(50)38(34)59-4)19-61-40(53)32-22(44)11-15-26(48)36(32)57-2/h5-17,29-30H,18-19H2,1-4H3.
What are the key properties of [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate?
[2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate has a molecular weight of 1025.33 g/mol, XLogP of 11.83, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[1,2-bis[(3,6-dichloro-2-methoxybenzoyl)oxy]ethyl]anilino]-2-(3,6-dichloro-2-methoxybenzoyl)oxyethyl] 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 23621110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).