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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Related Compounds

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxybenzene
CID 18725396
N-[3-[2-bromo-6-chloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]propan-2-imine
CID 22963515
(E)-N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3,3-dimethylbutan-2-imine
CID 18429411
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
N-[7-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-fluorophenoxy]heptoxy]propan-2-imine
CID 22964020
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-(3,3-dichloroprop-2-enoxy)pentan-1-imine
CID 54031581
6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
CID 173216267
(E)-N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]butan-1-imine
CID 18429969
(E)-5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-N-propoxypentan-1-imine
CID 18430037
4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]-1-(4-fluorophenyl)butan-1-one
CID 86613088
N-[4-[(6E)-6-[3-chloro-5-[(Z)-3-chlorobut-2-enoxy]-2-methoxyphenyl]-6-methoxyiminohexoxy]phenyl]butanamide
CID 143253299

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).