5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde

C21H17ClO3 — CID 137479437

IUPAC5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde
SMILESCc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C21H17ClO3/c1-14-16(8-5-9-18(14)15-6-3-2-4-7-15)13-25-21-11-20(24)17(12-23)10-19(21)22/h2-12,24H,13H2,1H3
InChIKeyXKSHWTCHRPCQIU-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.41
Rot. Bonds5

About 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde

5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde (PubChem CID 137479437) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde
PubChem CID137479437
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde
SMILESCc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1ccccc1
InChIInChI=1S/C21H17ClO3/c1-14-16(8-5-9-18(14)15-6-3-2-4-7-15)13-25-21-11-20(24)17(12-23)10-19(21)22/h2-12,24H,13H2,1H3
InChIKeyXKSHWTCHRPCQIU-UHFFFAOYSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde?
The IUPAC name of 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde (CID 137479437) is 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde.
What is the SMILES notation for 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde?
The canonical SMILES for 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1ccccc1.
What is the InChIKey of 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde?
The InChIKey is XKSHWTCHRPCQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-14-16(8-5-9-18(14)15-6-3-2-4-7-15)13-25-21-11-20(24)17(12-23)10-19(21)22/h2-12,24H,13H2,1H3.
What are the key properties of 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde?
5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde has a molecular weight of 352.82 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-hydroxy-4-[(2-methyl-3-phenylphenyl)methoxy]benzaldehyde is sourced from PubChem (CID 137479437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).