4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate

C15H17Cl2NO4 — CID 13303978

IUPAC4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate
SMILESCCOc1cc(NC(=O)OCC#CCCl)cc(Cl)c1OCC
InChIInChI=1S/C15H17Cl2NO4/c1-3-20-13-10-11(9-12(17)14(13)21-4-2)18-15(19)22-8-6-5-7-16/h9-10H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyJFBOLIKWMLFRCE-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.93
Rot. Bonds6

About 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate

4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate (PubChem CID 13303978) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate.

Molecular Properties

Compound Name4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate
PubChem CID13303978
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Name4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate
SMILESCCOc1cc(NC(=O)OCC#CCCl)cc(Cl)c1OCC
InChIInChI=1S/C15H17Cl2NO4/c1-3-20-13-10-11(9-12(17)14(13)21-4-2)18-15(19)22-8-6-5-7-16/h9-10H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyJFBOLIKWMLFRCE-UHFFFAOYSA-N
XLogP3.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-chloro-4,5-diethoxyphenyl)carbamate
CID 13303966
N-(3-chloro-4,5-diethoxyphenyl)propanamide
CID 13343225
benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
N-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)-2-methylpropanamide
CID 13343277
propan-2-yl N-(3-chloro-4-ethoxy-5-ethylphenyl)carbamate
CID 13303908
3-chloro-4,5-diethoxyaniline
CID 13335752
3-chloro-4,5-diethoxybenzoate
CID 7326781
1-(3,5-dimethylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869864
N-(3-chloro-4,5-diethoxyphenyl)-2-[(3-chloro-2,5-diethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329613
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-(3-chloro-4,5-diethoxyphenyl)-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329341
1-(4-methylphenyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869610

Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate?
The IUPAC name of 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate (CID 13303978) is 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate.
What is the SMILES notation for 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate?
The canonical SMILES for 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate is CCOc1cc(NC(=O)OCC#CCCl)cc(Cl)c1OCC.
What is the InChIKey of 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate?
The InChIKey is JFBOLIKWMLFRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-3-20-13-10-11(9-12(17)14(13)21-4-2)18-15(19)22-8-6-5-7-16/h9-10H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate?
4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate has a molecular weight of 346.21 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ynyl N-(3-chloro-4,5-diethoxyphenyl)carbamate is sourced from PubChem (CID 13303978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).