2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde

C18H15BrO2 — CID 174665847

IUPAC2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde
SMILESCC(Br)C1=C(c2ccccc2)C(C=O)c2ccccc2O1
InChIInChI=1S/C18H15BrO2/c1-12(19)18-17(13-7-3-2-4-8-13)15(11-20)14-9-5-6-10-16(14)21-18/h2-12,15H,1H3
InChIKeyBCYHYCGAEWFYOP-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.56
Rot. Bonds3

About 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde

2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde (PubChem CID 174665847) has the molecular formula C18H15BrO2 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde.

Molecular Properties

Compound Name2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde
PubChem CID174665847
Molecular FormulaC18H15BrO2
Molecular Weight343.22 g/mol
Exact Mass342.03
IUPAC Name2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde
SMILESCC(Br)C1=C(c2ccccc2)C(C=O)c2ccccc2O1
InChIInChI=1S/C18H15BrO2/c1-12(19)18-17(13-7-3-2-4-8-13)15(11-20)14-9-5-6-10-16(14)21-18/h2-12,15H,1H3
InChIKeyBCYHYCGAEWFYOP-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde?
The IUPAC name of 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde (CID 174665847) is 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde.
What is the SMILES notation for 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde?
The canonical SMILES for 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde is CC(Br)C1=C(c2ccccc2)C(C=O)c2ccccc2O1.
What is the InChIKey of 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde?
The InChIKey is BCYHYCGAEWFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2/c1-12(19)18-17(13-7-3-2-4-8-13)15(11-20)14-9-5-6-10-16(14)21-18/h2-12,15H,1H3.
What are the key properties of 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde?
2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde has a molecular weight of 343.22 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-3-phenyl-4H-chromene-4-carbaldehyde is sourced from PubChem (CID 174665847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).