8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C36H32Cl2N4O8 — CID 4168840

IUPAC8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(N)=O)C(=O)C42)C3c2ccccc2OCCO)cc1
InChIInChI=1S/C36H32Cl2N4O8/c1-49-20-9-6-18(7-10-20)36-25(32(45)42(34(36)47)40-27-13-8-19(37)16-26(27)38)17-24-21(30(36)22-4-2-3-5-28(22)50-15-14-43)11-12-23-29(24)33(46)41(31(23)44)35(39)48/h2-11,13,16,23-25,29-30,40,43H,12,14-15,17H2,1H3,(H2,39,48)
InChIKeyUBZGMDCCIKKLNY-UHFFFAOYSA-N
MW719.58 g/mol
LogP4.44
Rot. Bonds8

About 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4168840) has the molecular formula C36H32Cl2N4O8 and a molecular weight of 719.58 g/mol. Its IUPAC name is 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
PubChem CID4168840
Molecular FormulaC36H32Cl2N4O8
Molecular Weight719.58 g/mol
Exact Mass718.16
IUPAC Name8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
SMILESCOc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(N)=O)C(=O)C42)C3c2ccccc2OCCO)cc1
InChIInChI=1S/C36H32Cl2N4O8/c1-49-20-9-6-18(7-10-20)36-25(32(45)42(34(36)47)40-27-13-8-19(37)16-26(27)38)17-24-21(30(36)22-4-2-3-5-28(22)50-15-14-43)11-12-23-29(24)33(46)41(31(23)44)35(39)48/h2-11,13,16,23-25,29-30,40,43H,12,14-15,17H2,1H3,(H2,39,48)
InChIKeyUBZGMDCCIKKLNY-UHFFFAOYSA-N
XLogP4.44
TPSA168.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.58
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide with MolForge

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Related Compounds

8-(2,4-dichloroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656541
8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3512553
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(4-hydroxy-2-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6655051
8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3682379
methyl (3aS,6S,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6655525
4-[8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 4581798
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6650719
8-(2,4-dichloroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4056511
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6650757
methyl 8-(2,4-dichloroanilino)-6-(1-hydroxynaphthalen-2-yl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4576213
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654461
methyl (3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-4-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6654347

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The IUPAC name of 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 4168840) is 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.
What is the SMILES notation for 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The canonical SMILES for 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is COc1ccc(C23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)C2CC2C(=CCC4C(=O)N(C(N)=O)C(=O)C42)C3c2ccccc2OCCO)cc1.
What is the InChIKey of 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The InChIKey is UBZGMDCCIKKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N4O8/c1-49-20-9-6-18(7-10-20)36-25(32(45)42(34(36)47)40-27-13-8-19(37)16-26(27)38)17-24-21(30(36)22-4-2-3-5-28(22)50-15-14-43)11-12-23-29(24)33(46)41(31(23)44)35(39)48/h2-11,13,16,23-25,29-30,40,43H,12,14-15,17H2,1H3,(H2,39,48).
What are the key properties of 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 719.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichloroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4168840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).