methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate

C19H19NO3 — CID 58853708

IUPACmethyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate
SMILES[C-]#[N+]c1cccc(Oc2ccc(CCC(=O)OC)c(CC)c2)c1
InChIInChI=1S/C19H19NO3/c1-4-14-12-18(10-8-15(14)9-11-19(21)22-3)23-17-7-5-6-16(13-17)20-2/h5-8,10,12-13H,4,9,11H2,1,3H3
InChIKeySSSGUDUVJDKAAY-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.70
Rot. Bonds6

About methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate

methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate (PubChem CID 58853708) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate
PubChem CID58853708
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate
SMILES[C-]#[N+]c1cccc(Oc2ccc(CCC(=O)OC)c(CC)c2)c1
InChIInChI=1S/C19H19NO3/c1-4-14-12-18(10-8-15(14)9-11-19(21)22-3)23-17-7-5-6-16(13-17)20-2/h5-8,10,12-13H,4,9,11H2,1,3H3
InChIKeySSSGUDUVJDKAAY-UHFFFAOYSA-N
XLogP4.70
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate?
The IUPAC name of methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate (CID 58853708) is methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate is [C-]#[N+]c1cccc(Oc2ccc(CCC(=O)OC)c(CC)c2)c1.
What is the InChIKey of methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate?
The InChIKey is SSSGUDUVJDKAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-4-14-12-18(10-8-15(14)9-11-19(21)22-3)23-17-7-5-6-16(13-17)20-2/h5-8,10,12-13H,4,9,11H2,1,3H3.
What are the key properties of methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate?
methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate has a molecular weight of 309.37 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-ethyl-4-(3-isocyanophenoxy)phenyl]propanoate is sourced from PubChem (CID 58853708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).