[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate

C19H14O4 — CID 58021160

IUPAC[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate
SMILESC=COCOc1ccc(-c2ccc(OC(=O)C3=C=C3)cc2)cc1
InChIInChI=1S/C19H14O4/c1-2-21-13-22-17-9-5-14(6-10-17)15-7-11-18(12-8-15)23-19(20)16-3-4-16/h2-3,5-12H,1,13H2
InChIKeyAFSCALWWKGHXOX-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.85
Rot. Bonds7

About [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate

[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate (PubChem CID 58021160) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate
PubChem CID58021160
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate
SMILESC=COCOc1ccc(-c2ccc(OC(=O)C3=C=C3)cc2)cc1
InChIInChI=1S/C19H14O4/c1-2-21-13-22-17-9-5-14(6-10-17)15-7-11-18(12-8-15)23-19(20)16-3-4-16/h2-3,5-12H,1,13H2
InChIKeyAFSCALWWKGHXOX-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate?
The IUPAC name of [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate (CID 58021160) is [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate.
What is the SMILES notation for [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate?
The canonical SMILES for [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate is C=COCOc1ccc(-c2ccc(OC(=O)C3=C=C3)cc2)cc1.
What is the InChIKey of [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate?
The InChIKey is AFSCALWWKGHXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c1-2-21-13-22-17-9-5-14(6-10-17)15-7-11-18(12-8-15)23-19(20)16-3-4-16/h2-3,5-12H,1,13H2.
What are the key properties of [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate?
[4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(ethenoxymethoxy)phenyl]phenyl] cyclopropa-1,2-diene-1-carboxylate is sourced from PubChem (CID 58021160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).