[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate

C19H18Cl3NO4 — CID 91003031

IUPAC[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C19H18Cl3NO4/c1-4-17(24)26-12-8-14(21)18(15(22)9-12)27-11-5-6-16(13(20)7-11)23-19(25)10(2)3/h5-10H,4H2,1-3H3,(H,23,25)
InChIKeyQIUWMKKAOKJAAZ-UHFFFAOYSA-N
MW430.72 g/mol
LogP6.35
Rot. Bonds6

About [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate

[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate (PubChem CID 91003031) has the molecular formula C19H18Cl3NO4 and a molecular weight of 430.72 g/mol. Its IUPAC name is [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate.

Molecular Properties

Compound Name[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
PubChem CID91003031
Molecular FormulaC19H18Cl3NO4
Molecular Weight430.72 g/mol
Exact Mass429.03
IUPAC Name[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C19H18Cl3NO4/c1-4-17(24)26-12-8-14(21)18(15(22)9-12)27-11-5-6-16(13(20)7-11)23-19(25)10(2)3/h5-10H,4H2,1-3H3,(H,23,25)
InChIKeyQIUWMKKAOKJAAZ-UHFFFAOYSA-N
XLogP6.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dichloro-4-[4-(2-methylpropanoylamino)-3-nitrophenoxy]phenyl] propanoate
CID 91558705
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] propanoate
CID 91075323
[4-[3-bromo-4-(2-chloropropanoylamino)phenoxy]-3,5-dichlorophenyl] pentanoate
CID 90691170
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
[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl] propanoate
CID 2993801
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
2-butylsulfanyl-N-(2-chloro-4-methoxyphenyl)propanamide
CID 86857995
methyl 2-[[2-[3,5-dichloro-4-[4-(2-methylpropanoylamino)phenoxy]phenyl]acetyl]amino]acetate
CID 69423892
[3,5-dichloro-2-methyl-4-[4-(2-methylpropanoylamino)-3-phenylphenoxy]phenyl] acetate
CID 87837670
(3-chloro-4,5-dimethoxyphenyl) propanoate
CID 130431285
(2R)-N-(2,4-dichlorophenyl)-2-(4-ethylphenoxy)propanamide
CID 9236171

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate?
The IUPAC name of [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate (CID 91003031) is [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate.
What is the SMILES notation for [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate?
The canonical SMILES for [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate is CCC(=O)Oc1cc(Cl)c(Oc2ccc(NC(=O)C(C)C)c(Cl)c2)c(Cl)c1.
What is the InChIKey of [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate?
The InChIKey is QIUWMKKAOKJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO4/c1-4-17(24)26-12-8-14(21)18(15(22)9-12)27-11-5-6-16(13(20)7-11)23-19(25)10(2)3/h5-10H,4H2,1-3H3,(H,23,25).
What are the key properties of [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate?
[3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate has a molecular weight of 430.72 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[3-chloro-4-(2-methylpropanoylamino)phenoxy]phenyl] propanoate is sourced from PubChem (CID 91003031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).