[3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid

C11H14ClNO5 — CID 68890215

IUPAC[3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)cc(OCCCl)c1OC
InChIInChI=1S/C11H14ClNO5/c1-16-8-5-7(13-11(14)15)6-9(10(8)17-2)18-4-3-12/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyXTTNQEDNVDCEDA-UHFFFAOYSA-N
MW275.69 g/mol
LogP2.41
Rot. Bonds6

About [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid

[3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid (PubChem CID 68890215) has the molecular formula C11H14ClNO5 and a molecular weight of 275.69 g/mol. Its IUPAC name is [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid
PubChem CID68890215
Molecular FormulaC11H14ClNO5
Molecular Weight275.69 g/mol
Exact Mass275.06
IUPAC Name[3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid
SMILESCOc1cc(NC(=O)O)cc(OCCCl)c1OC
InChIInChI=1S/C11H14ClNO5/c1-16-8-5-7(13-11(14)15)6-9(10(8)17-2)18-4-3-12/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyXTTNQEDNVDCEDA-UHFFFAOYSA-N
XLogP2.41
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbanide;cerium(3+);(3,5-dimethoxy-4-methylphenyl)carbamic acid
CID 162487777
1-[2-(2,3-dimethylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112973925
2-hydroxyethyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 79346258
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 112976610
N'-(2,6-dimethylphenyl)-N-(3,4,5-trimethoxyphenyl)propanediamide
CID 108953821
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
1-(2-ethyl-6-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866639
2-(2,6-dimethylanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 51253107
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395
4-(2-aminophenoxy)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 84552154
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid?
The IUPAC name of [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid (CID 68890215) is [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid.
What is the SMILES notation for [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid?
The canonical SMILES for [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid is COc1cc(NC(=O)O)cc(OCCCl)c1OC.
What is the InChIKey of [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid?
The InChIKey is XTTNQEDNVDCEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5/c1-16-8-5-7(13-11(14)15)6-9(10(8)17-2)18-4-3-12/h5-6,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid?
[3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid has a molecular weight of 275.69 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethoxy)-4,5-dimethoxyphenyl]carbamic acid is sourced from PubChem (CID 68890215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).