ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate

C18H15ClFNO4 — CID 90869128

IUPACethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(C)ccc(OCC(=O)OCC)c2F)c1
InChIInChI=1S/C18H15ClFNO4/c1-4-23-16(22)10-24-15-6-5-11(2)18(17(15)20)25-14-8-12(19)7-13(9-14)21-3/h5-9H,4,10H2,1-2H3
InChIKeyDXVJQFISCKQWFM-UHFFFAOYSA-N
MW363.77 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate

ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate (PubChem CID 90869128) has the molecular formula C18H15ClFNO4 and a molecular weight of 363.77 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate
PubChem CID90869128
Molecular FormulaC18H15ClFNO4
Molecular Weight363.77 g/mol
Exact Mass363.07
IUPAC Nameethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(C)ccc(OCC(=O)OCC)c2F)c1
InChIInChI=1S/C18H15ClFNO4/c1-4-23-16(22)10-24-15-6-5-11(2)18(17(15)20)25-14-8-12(19)7-13(9-14)21-3/h5-9H,4,10H2,1-2H3
InChIKeyDXVJQFISCKQWFM-UHFFFAOYSA-N
XLogP5.07
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-(3,3-dimethylbut-1-ynyl)phenyl]-2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetamide
CID 90695359
ethyl 2-[4-bromo-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]acetate;ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-4-ethyl-2-fluorophenyl]acetate;methane
CID 159914569
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-[3-(3-chloro-5-cyanophenoxy)-2-fluoro-4-methylphenyl]acetate
CID 66999330
ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]phenoxy]acetate
CID 141217736
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
2-[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]-N-(2-chloro-4-methylphenyl)acetamide
CID 58785172
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorobenzenediazonium
CID 139822544
5-chloro-2-(2-ethoxy-2-oxoethoxy)-3-methoxybenzoic acid
CID 113438814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate (CID 90869128) is ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate is [C-]#[N+]c1cc(Cl)cc(Oc2c(C)ccc(OCC(=O)OCC)c2F)c1.
What is the InChIKey of ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate?
The InChIKey is DXVJQFISCKQWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO4/c1-4-23-16(22)10-24-15-6-5-11(2)18(17(15)20)25-14-8-12(19)7-13(9-14)21-3/h5-9H,4,10H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate?
ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate has a molecular weight of 363.77 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-5-isocyanophenoxy)-2-fluoro-4-methylphenoxy]acetate is sourced from PubChem (CID 90869128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).