[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate

C37H33Cl4N3O8 — CID 87884468

IUPAC[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate
SMILESCCC(=O)Nc1cccc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cccc(NC(=O)CC)c4)c(Cl)c3)cc2Cl)c1
InChIInChI=1S/C37H33Cl4N3O8/c1-3-31(45)43-25-9-5-7-21(11-25)19-50-35-27(38)13-23(14-28(35)39)15-33(47)52-34(48)18-42-37(49)24-16-29(40)36(30(41)17-24)51-20-22-8-6-10-26(12-22)44-32(46)4-2/h5-14,16-17H,3-4,15,18-20H2,1-2H3,(H,42,49)(H,43,45)(H,44,46)
InChIKeyVYJSHLLSSVBJHF-UHFFFAOYSA-N
MW789.50 g/mol
LogP8.20
Rot. Bonds15

About [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate

[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 87884468) has the molecular formula C37H33Cl4N3O8 and a molecular weight of 789.50 g/mol. Its IUPAC name is [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Name[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate
PubChem CID87884468
Molecular FormulaC37H33Cl4N3O8
Molecular Weight789.50 g/mol
Exact Mass787.10
IUPAC Name[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate
SMILESCCC(=O)Nc1cccc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cccc(NC(=O)CC)c4)c(Cl)c3)cc2Cl)c1
InChIInChI=1S/C37H33Cl4N3O8/c1-3-31(45)43-25-9-5-7-21(11-25)19-50-35-27(38)13-23(14-28(35)39)15-33(47)52-34(48)18-42-37(49)24-16-29(40)36(30(41)17-24)51-20-22-8-6-10-26(12-22)44-32(46)4-2/h5-14,16-17H,3-4,15,18-20H2,1-2H3,(H,42,49)(H,43,45)(H,44,46)
InChIKeyVYJSHLLSSVBJHF-UHFFFAOYSA-N
XLogP8.20
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.50
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

[2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate
CID 87883333
[2-[[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]acetate
CID 87883401
[2-[[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-cyano-5-(methylamino)phenyl]methoxy]phenyl]acetate
CID 87883461
[2-[[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(cyclobutylamino)phenyl]methoxy]phenyl]acetate
CID 87883475
3,4-dichloro-N-[2-oxo-2-[3-(pyridin-3-ylmethoxy)anilino]ethyl]benzamide
CID 60520711
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353
2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317655
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451
N-[(3-acetamidophenyl)methyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 39572991
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
2-[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetic acid;2-[[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 160735559

Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate?
The IUPAC name of [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate (CID 87884468) is [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate is CCC(=O)Nc1cccc(COc2c(Cl)cc(CC(=O)OC(=O)CNC(=O)c3cc(Cl)c(OCc4cccc(NC(=O)CC)c4)c(Cl)c3)cc2Cl)c1.
What is the InChIKey of [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate?
The InChIKey is VYJSHLLSSVBJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl4N3O8/c1-3-31(45)43-25-9-5-7-21(11-25)19-50-35-27(38)13-23(14-28(35)39)15-33(47)52-34(48)18-42-37(49)24-16-29(40)36(30(41)17-24)51-20-22-8-6-10-26(12-22)44-32(46)4-2/h5-14,16-17H,3-4,15,18-20H2,1-2H3,(H,42,49)(H,43,45)(H,44,46).
What are the key properties of [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate?
[2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 789.50 g/mol, XLogP of 8.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-(propanoylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 87884468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).