5-methoxy-2-phenanthren-1-ylbenzaldehyde

C22H16O2 — CID 101454325

IUPAC5-methoxy-2-phenanthren-1-ylbenzaldehyde
SMILESCOc1ccc(-c2cccc3c2ccc2ccccc23)c(C=O)c1
InChIInChI=1S/C22H16O2/c1-24-17-10-12-19(16(13-17)14-23)21-8-4-7-20-18-6-3-2-5-15(18)9-11-22(20)21/h2-14H,1H3
InChIKeyTZZKBLBQVMWGCT-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.48
Rot. Bonds3

About 5-methoxy-2-phenanthren-1-ylbenzaldehyde

5-methoxy-2-phenanthren-1-ylbenzaldehyde (PubChem CID 101454325) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 5-methoxy-2-phenanthren-1-ylbenzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-phenanthren-1-ylbenzaldehyde
PubChem CID101454325
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name5-methoxy-2-phenanthren-1-ylbenzaldehyde
SMILESCOc1ccc(-c2cccc3c2ccc2ccccc23)c(C=O)c1
InChIInChI=1S/C22H16O2/c1-24-17-10-12-19(16(13-17)14-23)21-8-4-7-20-18-6-3-2-5-15(18)9-11-22(20)21/h2-14H,1H3
InChIKeyTZZKBLBQVMWGCT-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-methoxychrysene-5-carbaldehyde
CID 25194479
6-[4-methoxy-2-[(E)-2-methoxyethenyl]phenyl]chrysene
CID 11383724
2-(2-fluorophenyl)-5-methoxybenzaldehyde
CID 46314388
2-methoxy-3-naphthalen-1-ylbenzaldehyde
CID 10879893
5-methoxy-2-[2-(methoxymethoxy)phenyl]benzaldehyde
CID 172649732
2-(2-acetylphenyl)-5-methoxybenzaldehyde
CID 42645450
2-(3-fluoro-2-methylphenyl)-5-methoxybenzaldehyde
CID 114077817
5-methoxy-2-(3-methylphenyl)benzaldehyde
CID 90346664
1-[(Z)-2-(3-methoxyphenyl)ethenyl]naphthalene-2-carbaldehyde
CID 165389450
2-(3-fluorophenyl)-5-methoxybenzaldehyde
CID 46314389
(2E)-6-methoxy-2-(naphthalen-1-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 134848209
6-methoxy-2-naphthalen-1-ylquinoline
CID 164679227

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-phenanthren-1-ylbenzaldehyde?
The IUPAC name of 5-methoxy-2-phenanthren-1-ylbenzaldehyde (CID 101454325) is 5-methoxy-2-phenanthren-1-ylbenzaldehyde.
What is the SMILES notation for 5-methoxy-2-phenanthren-1-ylbenzaldehyde?
The canonical SMILES for 5-methoxy-2-phenanthren-1-ylbenzaldehyde is COc1ccc(-c2cccc3c2ccc2ccccc23)c(C=O)c1.
What is the InChIKey of 5-methoxy-2-phenanthren-1-ylbenzaldehyde?
The InChIKey is TZZKBLBQVMWGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2/c1-24-17-10-12-19(16(13-17)14-23)21-8-4-7-20-18-6-3-2-5-15(18)9-11-22(20)21/h2-14H,1H3.
What are the key properties of 5-methoxy-2-phenanthren-1-ylbenzaldehyde?
5-methoxy-2-phenanthren-1-ylbenzaldehyde has a molecular weight of 312.37 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-phenanthren-1-ylbenzaldehyde is sourced from PubChem (CID 101454325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).