2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid

C15H12ClF2NO4 — CID 57257814

IUPAC2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C15H12ClF2NO4/c16-13-8-11(23-12-6-9(17)5-10(18)7-12)1-2-14(13)22-4-3-19-15(20)21/h1-2,5-8,19H,3-4H2,(H,20,21)
InChIKeyKUCZOUZNNZCYRK-UHFFFAOYSA-N
MW343.71 g/mol
LogP4.06
Rot. Bonds6

About 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid

2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid (PubChem CID 57257814) has the molecular formula C15H12ClF2NO4 and a molecular weight of 343.71 g/mol. Its IUPAC name is 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
PubChem CID57257814
Molecular FormulaC15H12ClF2NO4
Molecular Weight343.71 g/mol
Exact Mass343.04
IUPAC Name2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl
InChIInChI=1S/C15H12ClF2NO4/c16-13-8-11(23-12-6-9(17)5-10(18)7-12)1-2-14(13)22-4-3-19-15(20)21/h1-2,5-8,19H,3-4H2,(H,20,21)
InChIKeyKUCZOUZNNZCYRK-UHFFFAOYSA-N
XLogP4.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.71
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966667
propan-2-yl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966731
2,2,2-trifluoroethyl N-[2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethyl]carbamate
CID 18966686
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
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
N-[2-(2-chloro-4-fluorophenoxy)ethyl]propanamide
CID 113102910
3-(3,4-dichlorophenoxy)propylcarbamic acid
CID 89477736
2-bromoethyl N-[2-[2-chloro-4-(3-chlorophenoxy)phenoxy]ethyl]carbamate
CID 18966710
4-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]-N-ethoxybutan-1-imine
CID 173358911
3-[2-chloro-4-(3-fluorophenoxy)phenoxy]propanal
CID 19746302

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid (CID 57257814) is 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid is O=C(O)NCCOc1ccc(Oc2cc(F)cc(F)c2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid?
The InChIKey is KUCZOUZNNZCYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO4/c16-13-8-11(23-12-6-9(17)5-10(18)7-12)1-2-14(13)22-4-3-19-15(20)21/h1-2,5-8,19H,3-4H2,(H,20,21).
What are the key properties of 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid?
2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid has a molecular weight of 343.71 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(3,5-difluorophenoxy)phenoxy]ethylcarbamic acid is sourced from PubChem (CID 57257814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).