but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate

C19H17Cl2NO4 — CID 54420868

IUPACbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESC#CC(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-3-13(2)25-19(23)22-9-10-24-18-8-7-16(12-17(18)21)26-15-6-4-5-14(20)11-15/h1,4-8,11-13H,9-10H2,2H3,(H,22,23)
InChIKeyWARYNQPBLIJNFK-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.91
Rot. Bonds7

About but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate

but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (PubChem CID 54420868) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Namebut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
PubChem CID54420868
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Namebut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
SMILESC#CC(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C19H17Cl2NO4/c1-3-13(2)25-19(23)22-9-10-24-18-8-7-16(12-17(18)21)26-15-6-4-5-14(20)11-15/h1,4-8,11-13H,9-10H2,2H3,(H,22,23)
InChIKeyWARYNQPBLIJNFK-UHFFFAOYSA-N
XLogP4.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 54238460
2-methylbut-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966722
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966710
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
1-ethoxyethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966639
1-bromopropan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 54139372
methyl N-[2-(3-chlorophenoxy)ethyl]carbamate
CID 14496172
[(E)-2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethenyl] N-ethylcarbamate
CID 67848828
N-[2-(2-chloro-4-propan-2-yloxyphenoxy)ethyl]cyclopropanecarboxamide
CID 54403626
2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
2-amino-N-[2-(3-chlorophenoxy)ethyl]propanamide;hydrochloride
CID 119295698
2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
CID 57257814

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The IUPAC name of but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate (CID 54420868) is but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is C#CC(C)OC(=O)NCCOc1ccc(Oc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
The InChIKey is WARYNQPBLIJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-3-13(2)25-19(23)22-9-10-24-18-8-7-16(12-17(18)21)26-15-6-4-5-14(20)11-15/h1,4-8,11-13H,9-10H2,2H3,(H,22,23).
What are the key properties of but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate?
but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate has a molecular weight of 394.25 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 54420868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).