4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde

C23H15BrF2O4 — CID 177329637

IUPAC4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde
SMILESCCc1c(O)c(F)cc2c(-c3ccc(C=O)cc3C)c3cc(F)c(=O)c(Br)c-3oc12
InChIInChI=1S/C23H15BrF2O4/c1-3-12-20(28)16(25)7-14-18(13-5-4-11(9-27)6-10(13)2)15-8-17(26)21(29)19(24)23(15)30-22(12)14/h4-9,28H,3H2,1-2H3
InChIKeyOZNDKZDSLFQUHN-UHFFFAOYSA-N
MW473.27 g/mol
LogP5.99
Rot. Bonds3

About 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde

4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde (PubChem CID 177329637) has the molecular formula C23H15BrF2O4 and a molecular weight of 473.27 g/mol. Its IUPAC name is 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde
PubChem CID177329637
Molecular FormulaC23H15BrF2O4
Molecular Weight473.27 g/mol
Exact Mass472.01
IUPAC Name4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde
SMILESCCc1c(O)c(F)cc2c(-c3ccc(C=O)cc3C)c3cc(F)c(=O)c(Br)c-3oc12
InChIInChI=1S/C23H15BrF2O4/c1-3-12-20(28)16(25)7-14-18(13-5-4-11(9-27)6-10(13)2)15-8-17(26)21(29)19(24)23(15)30-22(12)14/h4-9,28H,3H2,1-2H3
InChIKeyOZNDKZDSLFQUHN-UHFFFAOYSA-N
XLogP5.99
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde?
The IUPAC name of 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde (CID 177329637) is 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde is CCc1c(O)c(F)cc2c(-c3ccc(C=O)cc3C)c3cc(F)c(=O)c(Br)c-3oc12.
What is the InChIKey of 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde?
The InChIKey is OZNDKZDSLFQUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF2O4/c1-3-12-20(28)16(25)7-14-18(13-5-4-11(9-27)6-10(13)2)15-8-17(26)21(29)19(24)23(15)30-22(12)14/h4-9,28H,3H2,1-2H3.
What are the key properties of 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde?
4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde has a molecular weight of 473.27 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde is sourced from PubChem (CID 177329637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).