[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate

C16H16Cl2N2O3 — CID 23635766

IUPAC[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl2N2O3/c1-2-3-8-19-16(21)23-13-6-4-12(5-7-13)22-15-14(18)9-11(17)10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,21)
InChIKeyIIEMZQTXNZURFZ-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.07
Rot. Bonds6

About [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate

[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate (PubChem CID 23635766) has the molecular formula C16H16Cl2N2O3 and a molecular weight of 355.22 g/mol. Its IUPAC name is [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
PubChem CID23635766
Molecular FormulaC16H16Cl2N2O3
Molecular Weight355.22 g/mol
Exact Mass354.05
IUPAC Name[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl2N2O3/c1-2-3-8-19-16(21)23-13-6-4-12(5-7-13)22-15-14(18)9-11(17)10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,21)
InChIKeyIIEMZQTXNZURFZ-UHFFFAOYSA-N
XLogP5.07
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
(4-aminophenyl) N-butylcarbamate
CID 126552960
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
N-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-2-methylpropanamide
CID 86996582
1-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]-N-methylmethanamine
CID 106486635
N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 12850187
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
(3,4-dichlorophenyl) N-(3-hydroxypropyl)carbamate
CID 116819713
(4-isothiocyanatophenyl) N-butylcarbamate
CID 21489009

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate?
The IUPAC name of [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate (CID 23635766) is [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate.
What is the SMILES notation for [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate?
The canonical SMILES for [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate?
The InChIKey is IIEMZQTXNZURFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3/c1-2-3-8-19-16(21)23-13-6-4-12(5-7-13)22-15-14(18)9-11(17)10-20-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,21).
What are the key properties of [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate?
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate has a molecular weight of 355.22 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate is sourced from PubChem (CID 23635766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).