1-phenoxyethyl 2-methylidene-3-phenoxybutanoate

C19H20O4 — CID 142730936

IUPAC1-phenoxyethyl 2-methylidene-3-phenoxybutanoate
SMILESC=C(C(=O)OC(C)Oc1ccccc1)C(C)Oc1ccccc1
InChIInChI=1S/C19H20O4/c1-14(15(2)21-17-10-6-4-7-11-17)19(20)23-16(3)22-18-12-8-5-9-13-18/h4-13,15-16H,1H2,2-3H3
InChIKeyHTZZPLYYLXMGCS-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.98
Rot. Bonds7

About 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate

1-phenoxyethyl 2-methylidene-3-phenoxybutanoate (PubChem CID 142730936) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate.

Molecular Properties

Compound Name1-phenoxyethyl 2-methylidene-3-phenoxybutanoate
PubChem CID142730936
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name1-phenoxyethyl 2-methylidene-3-phenoxybutanoate
SMILESC=C(C(=O)OC(C)Oc1ccccc1)C(C)Oc1ccccc1
InChIInChI=1S/C19H20O4/c1-14(15(2)21-17-10-6-4-7-11-17)19(20)23-16(3)22-18-12-8-5-9-13-18/h4-13,15-16H,1H2,2-3H3
InChIKeyHTZZPLYYLXMGCS-UHFFFAOYSA-N
XLogP3.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 9115573

Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate?
The IUPAC name of 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate (CID 142730936) is 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate.
What is the SMILES notation for 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate?
The canonical SMILES for 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate is C=C(C(=O)OC(C)Oc1ccccc1)C(C)Oc1ccccc1.
What is the InChIKey of 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate?
The InChIKey is HTZZPLYYLXMGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-14(15(2)21-17-10-6-4-7-11-17)19(20)23-16(3)22-18-12-8-5-9-13-18/h4-13,15-16H,1H2,2-3H3.
What are the key properties of 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate?
1-phenoxyethyl 2-methylidene-3-phenoxybutanoate has a molecular weight of 312.37 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethyl 2-methylidene-3-phenoxybutanoate is sourced from PubChem (CID 142730936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).