4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde

C18H13ClO — CID 81448180

IUPAC4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H13ClO/c1-12-10-13(11-20)6-7-14(12)16-8-9-18(19)17-5-3-2-4-15(16)17/h2-11H,1H3
InChIKeyRMGBZVGLYBPSDF-UHFFFAOYSA-N
MW280.75 g/mol
LogP5.28
Rot. Bonds2

About 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde

4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde (PubChem CID 81448180) has the molecular formula C18H13ClO and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde
PubChem CID81448180
Molecular FormulaC18H13ClO
Molecular Weight280.75 g/mol
Exact Mass280.07
IUPAC Name4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H13ClO/c1-12-10-13(11-20)6-7-14(12)16-8-9-18(19)17-5-3-2-4-15(16)17/h2-11H,1H3
InChIKeyRMGBZVGLYBPSDF-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.75
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dichlorophenyl)-3-methylbenzaldehyde
CID 81448115
4-(2-methoxy-3,4-dimethylphenyl)-3-methylbenzaldehyde
CID 103434103
4-[2-(difluoromethyl)phenyl]-3-methylbenzaldehyde
CID 89139650
4-(4-chloro-3-methoxyphenyl)-3-methylbenzaldehyde
CID 81447221
3-methyl-4-(4-methylphenyl)benzaldehyde
CID 81447593
3-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]benzaldehyde
CID 102755549
3-methyl-4-[2-(methylaminosulfanyl)phenyl]benzaldehyde
CID 59102476
3-methyl-4-pyridin-2-ylbenzaldehyde
CID 24899762
4-(7-chloro-1-benzofuran-2-yl)-3-methylbenzaldehyde
CID 114732125
4-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbenzaldehyde
CID 89139648
9,10-dimethylanthracene-2-carbaldehyde
CID 135149055
4-(2,5-difluorophenyl)-3-methylbenzaldehyde
CID 81446927

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde?
The IUPAC name of 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde (CID 81448180) is 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde.
What is the SMILES notation for 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde?
The canonical SMILES for 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde is Cc1cc(C=O)ccc1-c1ccc(Cl)c2ccccc12.
What is the InChIKey of 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde?
The InChIKey is RMGBZVGLYBPSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO/c1-12-10-13(11-20)6-7-14(12)16-8-9-18(19)17-5-3-2-4-15(16)17/h2-11H,1H3.
What are the key properties of 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde?
4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde has a molecular weight of 280.75 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloronaphthalen-1-yl)-3-methylbenzaldehyde is sourced from PubChem (CID 81448180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).