7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde

C20H19BrO4 — CID 58438827

IUPAC7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1Br
InChIInChI=1S/C20H19BrO4/c1-13(2)25-19-6-3-14(8-18(19)21)11-23-17-5-4-16-7-15(10-22)12-24-20(16)9-17/h3-10,13H,11-12H2,1-2H3
InChIKeyLLJQBMIYOFWRFB-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.79
Rot. Bonds6

About 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde

7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde (PubChem CID 58438827) has the molecular formula C20H19BrO4 and a molecular weight of 403.27 g/mol. Its IUPAC name is 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde
PubChem CID58438827
Molecular FormulaC20H19BrO4
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1Br
InChIInChI=1S/C20H19BrO4/c1-13(2)25-19-6-3-14(8-18(19)21)11-23-17-5-4-16-7-15(10-22)12-24-20(16)9-17/h3-10,13H,11-12H2,1-2H3
InChIKeyLLJQBMIYOFWRFB-UHFFFAOYSA-N
XLogP4.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde?
The IUPAC name of 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde (CID 58438827) is 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde.
What is the SMILES notation for 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde?
The canonical SMILES for 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde is CC(C)Oc1ccc(COc2ccc3c(c2)OCC(C=O)=C3)cc1Br.
What is the InChIKey of 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde?
The InChIKey is LLJQBMIYOFWRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO4/c1-13(2)25-19-6-3-14(8-18(19)21)11-23-17-5-4-16-7-15(10-22)12-24-20(16)9-17/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde?
7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde has a molecular weight of 403.27 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-propan-2-yloxyphenyl)methoxy]-2H-chromene-3-carbaldehyde is sourced from PubChem (CID 58438827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).