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

C18H15BrCl3NO4 — CID 91075323

IUPAC[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)Cl)c(Br)c2)c(Cl)c1
InChIInChI=1S/C18H15BrCl3NO4/c1-3-16(24)26-11-7-13(21)17(14(22)8-11)27-10-4-5-15(12(19)6-10)23-18(25)9(2)20/h4-9H,3H2,1-2H3,(H,23,25)
InChIKeyJXZXYDJFVUITBZ-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.43
Rot. Bonds6

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

[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate (PubChem CID 91075323) has the molecular formula C18H15BrCl3NO4 and a molecular weight of 495.58 g/mol. Its IUPAC name is [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate.

Molecular Properties

Compound Name[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate
PubChem CID91075323
Molecular FormulaC18H15BrCl3NO4
Molecular Weight495.58 g/mol
Exact Mass492.93
IUPAC Name[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)Cl)c(Br)c2)c(Cl)c1
InChIInChI=1S/C18H15BrCl3NO4/c1-3-16(24)26-11-7-13(21)17(14(22)8-11)27-10-4-5-15(12(19)6-10)23-18(25)9(2)20/h4-9H,3H2,1-2H3,(H,23,25)
InChIKeyJXZXYDJFVUITBZ-UHFFFAOYSA-N
XLogP6.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.43
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] pentanoate
CID 90691170
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
CID 91003031
[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
CID 18448802
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
CID 69013056
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
CID 90950258
[4-[(2-bromo-4-methylphenyl)carbamoyl]phenyl] propanoate
CID 5031417
methyl 2-[4-[3-bromo-4-[(4-fluorobenzoyl)amino]phenoxy]-3,5-dichlorophenyl]acetate
CID 139978144
(3-chloro-4,5-dimethoxyphenyl) propanoate
CID 130431285
2-[[2-[4-[3-bromo-4-(2-methylpropylamino)phenoxy]-3,5-dichlorophenyl]acetyl]-(iodomethyl)amino]propanoic acid
CID 69096291
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797

Frequently Asked Questions

What is the IUPAC name of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate?
The IUPAC name of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate (CID 91075323) is [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate.
What is the SMILES notation for [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate?
The canonical SMILES for [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate is CCC(=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] propanoate?
The InChIKey is JXZXYDJFVUITBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrCl3NO4/c1-3-16(24)26-11-7-13(21)17(14(22)8-11)27-10-4-5-15(12(19)6-10)23-18(25)9(2)20/h4-9H,3H2,1-2H3,(H,23,25).
What are the key properties of [4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate?
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate has a molecular weight of 495.58 g/mol, XLogP of 6.43, 6 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] propanoate is sourced from PubChem (CID 91075323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).