6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde

C21H21FO2 — CID 174496601

IUPAC6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCC1=C(C=O)CCc2cc(OCCCc3ccccc3F)ccc21
InChIInChI=1S/C21H21FO2/c1-15-18(14-23)9-8-17-13-19(10-11-20(15)17)24-12-4-6-16-5-2-3-7-21(16)22/h2-3,5,7,10-11,13-14H,4,6,8-9,12H2,1H3
InChIKeyHGJIBRKSUNDITP-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.76
Rot. Bonds6

About 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde

6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde (PubChem CID 174496601) has the molecular formula C21H21FO2 and a molecular weight of 324.40 g/mol. Its IUPAC name is 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
PubChem CID174496601
Molecular FormulaC21H21FO2
Molecular Weight324.40 g/mol
Exact Mass324.15
IUPAC Name6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde
SMILESCC1=C(C=O)CCc2cc(OCCCc3ccccc3F)ccc21
InChIInChI=1S/C21H21FO2/c1-15-18(14-23)9-8-17-13-19(10-11-20(15)17)24-12-4-6-16-5-2-3-7-21(16)22/h2-3,5,7,10-11,13-14H,4,6,8-9,12H2,1H3
InChIKeyHGJIBRKSUNDITP-UHFFFAOYSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The IUPAC name of 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde (CID 174496601) is 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde.
What is the SMILES notation for 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The canonical SMILES for 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde is CC1=C(C=O)CCc2cc(OCCCc3ccccc3F)ccc21.
What is the InChIKey of 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
The InChIKey is HGJIBRKSUNDITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO2/c1-15-18(14-23)9-8-17-13-19(10-11-20(15)17)24-12-4-6-16-5-2-3-7-21(16)22/h2-3,5,7,10-11,13-14H,4,6,8-9,12H2,1H3.
What are the key properties of 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde?
6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde has a molecular weight of 324.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalene-2-carbaldehyde is sourced from PubChem (CID 174496601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).