2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde

C12H12ClFO3 — CID 130330745

IUPAC2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde
SMILESCCOC(O)/C=C/c1cc(F)c(C=O)c(Cl)c1
InChIInChI=1S/C12H12ClFO3/c1-2-17-12(16)4-3-8-5-10(13)9(7-15)11(14)6-8/h3-7,12,16H,2H2,1H3/b4-3+
InChIKeyOJTQUHQUUFKAKX-ONEGZZNKSA-N
MW258.68 g/mol
LogP2.66
Rot. Bonds5

About 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde

2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde (PubChem CID 130330745) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde
PubChem CID130330745
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde
SMILESCCOC(O)/C=C/c1cc(F)c(C=O)c(Cl)c1
InChIInChI=1S/C12H12ClFO3/c1-2-17-12(16)4-3-8-5-10(13)9(7-15)11(14)6-8/h3-7,12,16H,2H2,1H3/b4-3+
InChIKeyOJTQUHQUUFKAKX-ONEGZZNKSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde?
The IUPAC name of 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde (CID 130330745) is 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde.
What is the SMILES notation for 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde?
The canonical SMILES for 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde is CCOC(O)/C=C/c1cc(F)c(C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde?
The InChIKey is OJTQUHQUUFKAKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-2-17-12(16)4-3-8-5-10(13)9(7-15)11(14)6-8/h3-7,12,16H,2H2,1H3/b4-3+.
What are the key properties of 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde?
2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde has a molecular weight of 258.68 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(E)-3-ethoxy-3-hydroxyprop-1-enyl]-6-fluorobenzaldehyde is sourced from PubChem (CID 130330745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).