O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine

C14H18Cl3NO3 — CID 18429754

IUPACO-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCON
InChIInChI=1S/C14H18Cl3NO3/c1-10-8-11(19-7-4-13(16)17)9-12(15)14(10)20-5-2-3-6-21-18/h4,8-9H,2-3,5-7,18H2,1H3
InChIKeyQDNBWFPWMNZFBA-UHFFFAOYSA-N
MW354.66 g/mol
LogP4.40
Rot. Bonds9

About O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine

O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine (PubChem CID 18429754) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine.

Molecular Properties

Compound NameO-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
PubChem CID18429754
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC NameO-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine
SMILESCc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCON
InChIInChI=1S/C14H18Cl3NO3/c1-10-8-11(19-7-4-13(16)17)9-12(15)14(10)20-5-2-3-6-21-18/h4,8-9H,2-3,5-7,18H2,1H3
InChIKeyQDNBWFPWMNZFBA-UHFFFAOYSA-N
XLogP4.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromophenoxy)butoxy]-1-chloro-5-(3,3-dichloroprop-2-enoxy)-3-methylbenzene
CID 54296946
N-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butoxy]propan-2-imine
CID 22963651
5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentan-1-amine
CID 22006786
(E)-N-[5-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]pentoxy]-1-phenylmethanimine
CID 18430192
N-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-3-methylbut-2-en-2-amine
CID 56998821
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxybenzene
CID 18725396
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]propan-2-imine
CID 18429919
6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexyl N-(3,3-dichloroprop-2-enoxy)ethanimidate
CID 173216267
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
CID 54045208
1-[6-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]hexoxy]-N-(3,3-dichloroprop-2-enoxy)prop-1-en-2-amine
CID 57267836
1-[4-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]butoxy]-N-(2,2,2-trichloroethoxy)prop-1-en-2-amine
CID 57108629
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529

Frequently Asked Questions

What is the IUPAC name of O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine?
The IUPAC name of O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine (CID 18429754) is O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine.
What is the SMILES notation for O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine?
The canonical SMILES for O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine is Cc1cc(OCC=C(Cl)Cl)cc(Cl)c1OCCCCON.
What is the InChIKey of O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine?
The InChIKey is QDNBWFPWMNZFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c1-10-8-11(19-7-4-13(16)17)9-12(15)14(10)20-5-2-3-6-21-18/h4,8-9H,2-3,5-7,18H2,1H3.
What are the key properties of O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine?
O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine has a molecular weight of 354.66 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[2-chloro-4-(3,3-dichloroprop-2-enoxy)-6-methylphenoxy]butyl]hydroxylamine is sourced from PubChem (CID 18429754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).