3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde

C23H27BrO4 — CID 45378937

IUPAC3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde
SMILESCCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C=O)cc1Br)O2
InChIInChI=1S/C23H27BrO4/c1-6-26-21-14(2)15(3)22-18(16(21)4)9-10-23(5,28-22)13-27-20-8-7-17(12-25)11-19(20)24/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyDWULMIHDQYCZNQ-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.75
Rot. Bonds6

About 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde

3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde (PubChem CID 45378937) has the molecular formula C23H27BrO4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde
PubChem CID45378937
Molecular FormulaC23H27BrO4
Molecular Weight447.37 g/mol
Exact Mass446.11
IUPAC Name3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde
SMILESCCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C=O)cc1Br)O2
InChIInChI=1S/C23H27BrO4/c1-6-26-21-14(2)15(3)22-18(16(21)4)9-10-23(5,28-22)13-27-20-8-7-17(12-25)11-19(20)24/h7-8,11-12H,6,9-10,13H2,1-5H3
InChIKeyDWULMIHDQYCZNQ-UHFFFAOYSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.75
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 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde (CID 45378937) is 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde is CCOc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(C=O)cc1Br)O2.
What is the InChIKey of 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde?
The InChIKey is DWULMIHDQYCZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO4/c1-6-26-21-14(2)15(3)22-18(16(21)4)9-10-23(5,28-22)13-27-20-8-7-17(12-25)11-19(20)24/h7-8,11-12H,6,9-10,13H2,1-5H3.
What are the key properties of 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde?
3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde has a molecular weight of 447.37 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-ethoxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 45378937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).