3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde

C25H19FO3 — CID 86616640

IUPAC3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde
SMILESCOc1ccc2c(Oc3ccc(C=O)cc3F)c(-c3ccccc3)c(C)cc2c1
InChIInChI=1S/C25H19FO3/c1-16-12-19-14-20(28-2)9-10-21(19)25(24(16)18-6-4-3-5-7-18)29-23-11-8-17(15-27)13-22(23)26/h3-15H,1-2H3
InChIKeyPNGSUNAISIRXLR-UHFFFAOYSA-N
MW386.42 g/mol
LogP6.57
Rot. Bonds5

About 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde

3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde (PubChem CID 86616640) has the molecular formula C25H19FO3 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde
PubChem CID86616640
Molecular FormulaC25H19FO3
Molecular Weight386.42 g/mol
Exact Mass386.13
IUPAC Name3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde
SMILESCOc1ccc2c(Oc3ccc(C=O)cc3F)c(-c3ccccc3)c(C)cc2c1
InChIInChI=1S/C25H19FO3/c1-16-12-19-14-20(28-2)9-10-21(19)25(24(16)18-6-4-3-5-7-18)29-23-11-8-17(15-27)13-22(23)26/h3-15H,1-2H3
InChIKeyPNGSUNAISIRXLR-UHFFFAOYSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde?
The IUPAC name of 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde (CID 86616640) is 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde.
What is the SMILES notation for 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde?
The canonical SMILES for 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde is COc1ccc2c(Oc3ccc(C=O)cc3F)c(-c3ccccc3)c(C)cc2c1.
What is the InChIKey of 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde?
The InChIKey is PNGSUNAISIRXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO3/c1-16-12-19-14-20(28-2)9-10-21(19)25(24(16)18-6-4-3-5-7-18)29-23-11-8-17(15-27)13-22(23)26/h3-15H,1-2H3.
What are the key properties of 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde?
3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde has a molecular weight of 386.42 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(6-methoxy-3-methyl-2-phenylnaphthalen-1-yl)oxybenzaldehyde is sourced from PubChem (CID 86616640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).