3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde

C17H15ClO3 — CID 62032561

IUPAC3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H15ClO3/c18-15-11-13(12-19)8-9-17(15)21-10-4-7-16(20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10H2
InChIKeyGCXDBMKVUILNMT-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.19
Rot. Bonds7

About 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde

3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde (PubChem CID 62032561) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
PubChem CID62032561
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
SMILESO=Cc1ccc(OCCCC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H15ClO3/c18-15-11-13(12-19)8-9-17(15)21-10-4-7-16(20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10H2
InChIKeyGCXDBMKVUILNMT-UHFFFAOYSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999
5-(2-chloro-4-formylphenoxy)pentanehydrazide
CID 55214580
4-(10-bromodecoxy)-3-chlorobenzaldehyde
CID 134562516
6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione
CID 59520440
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
4-(2-bromoethoxy)-3-chlorobenzaldehyde
CID 71756025
4-[2-(3-bromophenyl)-2-oxoethoxy]-3-chlorobenzaldehyde
CID 62033108
4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
tert-butyl 6-(2-chloro-4-formylphenoxy)hexanoate
CID 134562434
3-chloro-4-[3-(2-hydroxypropan-2-yloxy)propoxy]benzaldehyde
CID 169132785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde?
The IUPAC name of 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde (CID 62032561) is 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde?
The canonical SMILES for 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde is O=Cc1ccc(OCCCC(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde?
The InChIKey is GCXDBMKVUILNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c18-15-11-13(12-19)8-9-17(15)21-10-4-7-16(20)14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10H2.
What are the key properties of 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde?
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde has a molecular weight of 302.76 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde is sourced from PubChem (CID 62032561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).