4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid

C16H18Cl3NO5 — CID 76644495

IUPAC4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid
SMILESCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1C(C)=NOCCCC(=O)O
InChIInChI=1S/C16H18Cl3NO5/c1-10(20-25-6-3-4-15(21)22)12-8-11(24-7-5-14(18)19)9-13(17)16(12)23-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyIBAKCVXKZFXRGE-UHFFFAOYSA-N
MW410.68 g/mol
LogP4.65
Rot. Bonds10

About 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid

4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid (PubChem CID 76644495) has the molecular formula C16H18Cl3NO5 and a molecular weight of 410.68 g/mol. Its IUPAC name is 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid.

Molecular Properties

Compound Name4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid
PubChem CID76644495
Molecular FormulaC16H18Cl3NO5
Molecular Weight410.68 g/mol
Exact Mass409.03
IUPAC Name4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid
SMILESCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1C(C)=NOCCCC(=O)O
InChIInChI=1S/C16H18Cl3NO5/c1-10(20-25-6-3-4-15(21)22)12-8-11(24-7-5-14(18)19)9-13(17)16(12)23-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyIBAKCVXKZFXRGE-UHFFFAOYSA-N
XLogP4.65
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.68
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid?
The IUPAC name of 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid (CID 76644495) is 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid.
What is the SMILES notation for 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid?
The canonical SMILES for 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid is COc1c(Cl)cc(OCC=C(Cl)Cl)cc1C(C)=NOCCCC(=O)O.
What is the InChIKey of 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid?
The InChIKey is IBAKCVXKZFXRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO5/c1-10(20-25-6-3-4-15(21)22)12-8-11(24-7-5-14(18)19)9-13(17)16(12)23-2/h5,8-9H,3-4,6-7H2,1-2H3,(H,21,22).
What are the key properties of 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid?
4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid has a molecular weight of 410.68 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-chloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxyphenyl]ethylideneamino]oxybutanoic acid is sourced from PubChem (CID 76644495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).