[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate

C20H19BrCl3NO4 — CID 90691170

IUPAC[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)Cl)c(Br)c2)c(Cl)c1
InChIInChI=1S/C20H19BrCl3NO4/c1-3-4-5-18(26)28-13-9-15(23)19(16(24)10-13)29-12-6-7-17(14(21)8-12)25-20(27)11(2)22/h6-11H,3-5H2,1-2H3,(H,25,27)
InChIKeyRKNQVUSPLHUECL-UHFFFAOYSA-N
MW523.64 g/mol
LogP7.21
Rot. Bonds8

About [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate

[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate (PubChem CID 90691170) has the molecular formula C20H19BrCl3NO4 and a molecular weight of 523.64 g/mol. Its IUPAC name is [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate.

Molecular Properties

Compound Name[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
PubChem CID90691170
Molecular FormulaC20H19BrCl3NO4
Molecular Weight523.64 g/mol
Exact Mass520.96
IUPAC Name[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)Cl)c(Br)c2)c(Cl)c1
InChIInChI=1S/C20H19BrCl3NO4/c1-3-4-5-18(26)28-13-9-15(23)19(16(24)10-13)29-12-6-7-17(14(21)8-12)25-20(27)11(2)22/h6-11H,3-5H2,1-2H3,(H,25,27)
InChIKeyRKNQVUSPLHUECL-UHFFFAOYSA-N
XLogP7.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate
CID 91075323
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
CID 18448802
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
CID 69013056
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
2-butylsulfanyl-N-(2-chloro-4-methoxyphenyl)propanamide
CID 86857995
(4-chlorophenyl) pentanoate
CID 532709
methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate
CID 139978144
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
(2-chloro-5-methylphenyl) pentanoate
CID 78780315

Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate?
The IUPAC name of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate (CID 90691170) is [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate.
What is the SMILES notation for [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate?
The canonical SMILES for [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate is CCCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)Cl)c(Br)c2)c(Cl)c1.
What is the InChIKey of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate?
The InChIKey is RKNQVUSPLHUECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl3NO4/c1-3-4-5-18(26)28-13-9-15(23)19(16(24)10-13)29-12-6-7-17(14(21)8-12)25-20(27)11(2)22/h6-11H,3-5H2,1-2H3,(H,25,27).
What are the key properties of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate?
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate has a molecular weight of 523.64 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate is sourced from PubChem (CID 90691170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).