[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate

C20H15Cl6NO4 — CID 19356597

IUPAC[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1cc(Cl)ccc1Cl)Oc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H15Cl6NO4/c21-11-3-4-14(22)13(8-11)20(29)27-6-1-2-18(28)31-19-15(23)9-12(10-16(19)24)30-7-5-17(25)26/h3-5,8-10H,1-2,6-7H2,(H,27,29)
InChIKeyBRTZSQHGRQJTHE-UHFFFAOYSA-N
MW546.06 g/mol
LogP7.11
Rot. Bonds9

About [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate

[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate (PubChem CID 19356597) has the molecular formula C20H15Cl6NO4 and a molecular weight of 546.06 g/mol. Its IUPAC name is [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate
PubChem CID19356597
Molecular FormulaC20H15Cl6NO4
Molecular Weight546.06 g/mol
Exact Mass542.91
IUPAC Name[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate
SMILESO=C(CCCNC(=O)c1cc(Cl)ccc1Cl)Oc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl
InChIInChI=1S/C20H15Cl6NO4/c21-11-3-4-14(22)13(8-11)20(29)27-6-1-2-18(28)31-19-15(23)9-12(10-16(19)24)30-7-5-17(25)26/h3-5,8-10H,1-2,6-7H2,(H,27,29)
InChIKeyBRTZSQHGRQJTHE-UHFFFAOYSA-N
XLogP7.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]benzamide
CID 19356552
4-chloro-N-[3-[4-(3,3-dichloroprop-2-enoxy)-2,6-diethylphenoxy]propyl]-2-fluorobenzamide
CID 19356505
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
methyl N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butyl]carbamate
CID 19356488
N-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propyl]-2,2,2-trifluoroacetamide
CID 19356554
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]butyl]-4-(trifluoromethyl)benzamide
CID 19356543
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192
1,3-dichloro-2-[3-(4-chlorophenyl)sulfinylpropoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54013640
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxybenzene
CID 18725396

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate?
The IUPAC name of [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate (CID 19356597) is [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate?
The canonical SMILES for [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate is O=C(CCCNC(=O)c1cc(Cl)ccc1Cl)Oc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl.
What is the InChIKey of [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate?
The InChIKey is BRTZSQHGRQJTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl6NO4/c21-11-3-4-14(22)13(8-11)20(29)27-6-1-2-18(28)31-19-15(23)9-12(10-16(19)24)30-7-5-17(25)26/h3-5,8-10H,1-2,6-7H2,(H,27,29).
What are the key properties of [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate?
[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate has a molecular weight of 546.06 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenyl] 4-[(2,5-dichlorobenzoyl)amino]butanoate is sourced from PubChem (CID 19356597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).