3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde

C18H14F2O2 — CID 174801175

IUPAC3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde
SMILESCCC1=C(c2cc(F)cc(F)c2)C(C=O)c2ccccc2O1
InChIInChI=1S/C18H14F2O2/c1-2-16-18(11-7-12(19)9-13(20)8-11)15(10-21)14-5-3-4-6-17(14)22-16/h3-10,15H,2H2,1H3
InChIKeyASTUIJRJNIGQLS-UHFFFAOYSA-N
MW300.30 g/mol
LogP4.46
Rot. Bonds3

About 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde

3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde (PubChem CID 174801175) has the molecular formula C18H14F2O2 and a molecular weight of 300.30 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde
PubChem CID174801175
Molecular FormulaC18H14F2O2
Molecular Weight300.30 g/mol
Exact Mass300.10
IUPAC Name3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde
SMILESCCC1=C(c2cc(F)cc(F)c2)C(C=O)c2ccccc2O1
InChIInChI=1S/C18H14F2O2/c1-2-16-18(11-7-12(19)9-13(20)8-11)15(10-21)14-5-3-4-6-17(14)22-16/h3-10,15H,2H2,1H3
InChIKeyASTUIJRJNIGQLS-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde?
The IUPAC name of 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde (CID 174801175) is 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde is CCC1=C(c2cc(F)cc(F)c2)C(C=O)c2ccccc2O1.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde?
The InChIKey is ASTUIJRJNIGQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O2/c1-2-16-18(11-7-12(19)9-13(20)8-11)15(10-21)14-5-3-4-6-17(14)22-16/h3-10,15H,2H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde?
3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde has a molecular weight of 300.30 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-ethyl-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174801175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).