3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde

C16H15ClO — CID 175393743

IUPAC3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde
SMILESCC(C)c1c(C=O)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C16H15ClO/c1-11(2)15-13(10-18)8-9-14(16(15)17)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyFDIOTASBLKXMOG-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.94
Rot. Bonds3

About 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde

3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde (PubChem CID 175393743) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde
PubChem CID175393743
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde
SMILESCC(C)c1c(C=O)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C16H15ClO/c1-11(2)15-13(10-18)8-9-14(16(15)17)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyFDIOTASBLKXMOG-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde?
The IUPAC name of 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde (CID 175393743) is 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde.
What is the SMILES notation for 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde?
The canonical SMILES for 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde is CC(C)c1c(C=O)ccc(-c2ccccc2)c1Cl.
What is the InChIKey of 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde?
The InChIKey is FDIOTASBLKXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c1-11(2)15-13(10-18)8-9-14(16(15)17)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde?
3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde has a molecular weight of 258.75 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-phenyl-2-propan-2-ylbenzaldehyde is sourced from PubChem (CID 175393743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).