6-(4-phenylbutoxy)naphthalene-2-carbaldehyde

C21H20O2 — CID 86087627

IUPAC6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2cc(OCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C21H20O2/c22-16-18-9-10-20-15-21(12-11-19(20)14-18)23-13-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-16H,4-5,8,13H2
InChIKeyAFEPBISXPMJFKI-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.05
Rot. Bonds7

About 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde

6-(4-phenylbutoxy)naphthalene-2-carbaldehyde (PubChem CID 86087627) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
PubChem CID86087627
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
SMILESO=Cc1ccc2cc(OCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C21H20O2/c22-16-18-9-10-20-15-21(12-11-19(20)14-18)23-13-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-16H,4-5,8,13H2
InChIKeyAFEPBISXPMJFKI-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.05
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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Related Compounds

4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
2-(3-phenylpropoxy)naphthalene
CID 13432986
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
6-(4-phenylpentoxy)naphthalene-2-carbaldehyde
CID 86087676
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
4-naphthalen-2-yloxy-N-(2-phenylethyl)butan-1-amine
CID 10064569
N-methyl-1-[6-(5-phenylpentoxy)naphthalen-2-yl]methanamine
CID 66853441
5-(3-phenylpropoxy)pyridine-2-carbaldehyde
CID 79794594
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
1-(4-phenylbutyl)indole-6-carbaldehyde
CID 102910951
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde?
The IUPAC name of 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde (CID 86087627) is 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde.
What is the SMILES notation for 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde?
The canonical SMILES for 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde is O=Cc1ccc2cc(OCCCCc3ccccc3)ccc2c1.
What is the InChIKey of 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde?
The InChIKey is AFEPBISXPMJFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c22-16-18-9-10-20-15-21(12-11-19(20)14-18)23-13-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12,14-16H,4-5,8,13H2.
What are the key properties of 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde?
6-(4-phenylbutoxy)naphthalene-2-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylbutoxy)naphthalene-2-carbaldehyde is sourced from PubChem (CID 86087627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).