benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde

C22H19ClO3 — CID 158703985

IUPACbenzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1.O=Cc1ccc(Cl)cc1.O=Cc1ccccc1
InChIInChI=1S/C8H8O.C7H5ClO.C7H6O/c1-7-2-4-8(6-9)5-3-7;8-7-3-1-6(5-9)2-4-7;8-6-7-4-2-1-3-5-7/h2-6H,1H3;1-5H;1-6H
InChIKeyIHWRVSQRMQYKBA-UHFFFAOYSA-N
MW366.84 g/mol
LogP5.46
Rot. Bonds3

About benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde

benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde (PubChem CID 158703985) has the molecular formula C22H19ClO3 and a molecular weight of 366.84 g/mol. Its IUPAC name is benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde.

Molecular Properties

Compound Namebenzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde
PubChem CID158703985
Molecular FormulaC22H19ClO3
Molecular Weight366.84 g/mol
Exact Mass366.10
IUPAC Namebenzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde
SMILESCc1ccc(C=O)cc1.O=Cc1ccc(Cl)cc1.O=Cc1ccccc1
InChIInChI=1S/C8H8O.C7H5ClO.C7H6O/c1-7-2-4-8(6-9)5-3-7;8-7-3-1-6(5-9)2-4-7;8-6-7-4-2-1-3-5-7/h2-6H,1H3;1-5H;1-6H
InChIKeyIHWRVSQRMQYKBA-UHFFFAOYSA-N
XLogP5.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobenzaldehyde
CID 7726
1-chloro-4-methylbenzene;styrene
CID 158372531
sodium;hydride;4-methylbenzaldehyde
CID 173013137
1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
benzaldehyde;ethane
CID 54495732
2,6-dichlorobenzaldehyde;4-methylbenzaldehyde
CID 19356894
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
benzaldehyde;oxophosphane;1,3,5-trimethylbenzene
CID 174455120
1-chloro-4-methylbenzene;formic acid
CID 158103199
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
4-chlorobenzaldehyde;1-methoxy-2-methylbenzene
CID 144659378
benzaldehyde;methanethiol
CID 142053607

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde?
The IUPAC name of benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde (CID 158703985) is benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde.
What is the SMILES notation for benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde?
The canonical SMILES for benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde is Cc1ccc(C=O)cc1.O=Cc1ccc(Cl)cc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde?
The InChIKey is IHWRVSQRMQYKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C7H5ClO.C7H6O/c1-7-2-4-8(6-9)5-3-7;8-7-3-1-6(5-9)2-4-7;8-6-7-4-2-1-3-5-7/h2-6H,1H3;1-5H;1-6H.
What are the key properties of benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde?
benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde has a molecular weight of 366.84 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;4-chlorobenzaldehyde;4-methylbenzaldehyde is sourced from PubChem (CID 158703985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).