3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid

C38H30Br2Cl2F6N4O10 — CID 87884375

IUPAC3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
SMILESCC(=O)Nc1cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CC(=O)Nc1cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15Br2F3N2O5.C19H15Cl2F3N2O5/c2*1-9(27)25-12-3-10(2-11(4-12)19(22,23)24)8-31-18-14(20)5-13(6-15(18)21)26-16(28)7-17(29)30/h2*2-6H,7-8H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeySAYWPILXAQTEAK-UHFFFAOYSA-N
MW1047.38 g/mol
LogP10.14
Rot. Bonds14

About 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid

3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid (PubChem CID 87884375) has the molecular formula C38H30Br2Cl2F6N4O10 and a molecular weight of 1047.38 g/mol. Its IUPAC name is 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
PubChem CID87884375
Molecular FormulaC38H30Br2Cl2F6N4O10
Molecular Weight1047.38 g/mol
Exact Mass1043.96
IUPAC Name3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
SMILESCC(=O)Nc1cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CC(=O)Nc1cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15Br2F3N2O5.C19H15Cl2F3N2O5/c2*1-9(27)25-12-3-10(2-11(4-12)19(22,23)24)8-31-18-14(20)5-13(6-15(18)21)26-16(28)7-17(29)30/h2*2-6H,7-8H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeySAYWPILXAQTEAK-UHFFFAOYSA-N
XLogP10.14
TPSA209.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.38
LogP ≤ 510.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid with MolForge

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Related Compounds

3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69314716
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 173183322
[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
CID 87883431
3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69244869
3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69244667
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
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
3-[3,5-dibromo-4-[[3-chloro-5-(ethylsulfonylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315877

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid (CID 87884375) is 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid is CC(=O)Nc1cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CC(=O)Nc1cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid?
The InChIKey is SAYWPILXAQTEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2F3N2O5.C19H15Cl2F3N2O5/c2*1-9(27)25-12-3-10(2-11(4-12)19(22,23)24)8-31-18-14(20)5-13(6-15(18)21)26-16(28)7-17(29)30/h2*2-6H,7-8H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid?
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid has a molecular weight of 1047.38 g/mol, XLogP of 10.14, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid is sourced from PubChem (CID 87884375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).