3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde

C16H15ClO2 — CID 114076469

IUPAC3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde
SMILESCC(C)Oc1cccc(-c2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C16H15ClO2/c1-11(2)19-14-5-3-4-13(9-14)15-7-6-12(10-18)8-16(15)17/h3-11H,1-2H3
InChIKeyPFEXHRNVBAFSAP-UHFFFAOYSA-N
MW274.75 g/mol
LogP4.61
Rot. Bonds4

About 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde

3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde (PubChem CID 114076469) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde
PubChem CID114076469
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde
SMILESCC(C)Oc1cccc(-c2ccc(C=O)cc2Cl)c1
InChIInChI=1S/C16H15ClO2/c1-11(2)19-14-5-3-4-13(9-14)15-7-6-12(10-18)8-16(15)17/h3-11H,1-2H3
InChIKeyPFEXHRNVBAFSAP-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3-propan-2-yloxybenzaldehyde
CID 91131108
3-(2-chloro-4-fluorophenyl)benzaldehyde
CID 50998586
3-chloro-5-propan-2-yloxybenzaldehyde
CID 131540218
5-fluoro-2-(3-propan-2-yloxyphenyl)phenol
CID 83130979
3-chloro-4-(5-ethoxy-3-pyridinyl)benzaldehyde
CID 114076484
4-(3-ethoxyphenyl)-3-methylbenzaldehyde
CID 81448039
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
(2R)-2-[3-(2-chlorophenyl)phenoxy]propanamide
CID 95205129
3-[2-chloro-4-(trifluoromethyl)phenyl]benzaldehyde
CID 173112639
4-propan-2-yloxy-3-pyridin-3-ylbenzaldehyde
CID 172651055
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
[3-(4-formylphenyl)phenyl] acetate
CID 86180211

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde?
The IUPAC name of 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde (CID 114076469) is 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde is CC(C)Oc1cccc(-c2ccc(C=O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde?
The InChIKey is PFEXHRNVBAFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2/c1-11(2)19-14-5-3-4-13(9-14)15-7-6-12(10-18)8-16(15)17/h3-11H,1-2H3.
What are the key properties of 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde?
3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde has a molecular weight of 274.75 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-propan-2-yloxyphenyl)benzaldehyde is sourced from PubChem (CID 114076469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).