3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal

C14H17ClO2 — CID 117384880

IUPAC3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal
SMILESO=CCCc1cc(Cl)ccc1OCC1CCC1
InChIInChI=1S/C14H17ClO2/c15-13-6-7-14(12(9-13)5-2-8-16)17-10-11-3-1-4-11/h6-9,11H,1-5,10H2
InChIKeyNDCWOCVUEYHQPD-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.65
Rot. Bonds6

About 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal

3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal (PubChem CID 117384880) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal
PubChem CID117384880
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal
SMILESO=CCCc1cc(Cl)ccc1OCC1CCC1
InChIInChI=1S/C14H17ClO2/c15-13-6-7-14(12(9-13)5-2-8-16)17-10-11-3-1-4-11/h6-9,11H,1-5,10H2
InChIKeyNDCWOCVUEYHQPD-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal 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

1-[5-chloro-2-(cyclobutylmethoxy)phenyl]propan-2-one
CID 117384831
3-[5-bromo-2-(cyclopropylmethoxy)phenyl]propanal
CID 117454997
[5-chloro-2-(cyclohexylmethoxy)phenyl]methanamine
CID 43141776
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]propan-2-amine
CID 65459305
4-chloro-1-(cyclobutylmethoxy)-2-fluorobenzene
CID 130161233
O-[2-[5-chloro-2-(cyclopropylmethoxy)phenyl]ethyl]hydroxylamine
CID 117356424
4-chloro-1-(cyclobutylmethoxy)-2-methylbenzene
CID 127017270
[5-chloro-2-(cyclopropylmethoxy)phenyl]methanesulfonyl chloride
CID 117475696
4-[(4-chloro-2-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830862
4-[(4-chloro-2-ethylphenoxy)methyl]-1-methylpiperidine;ethane
CID 143666320
1-[5-chloro-2-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 117354157
1-[5-chloro-2-(cyclobutylmethoxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493677

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal?
The IUPAC name of 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal (CID 117384880) is 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal.
What is the SMILES notation for 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal?
The canonical SMILES for 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal is O=CCCc1cc(Cl)ccc1OCC1CCC1.
What is the InChIKey of 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal?
The InChIKey is NDCWOCVUEYHQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c15-13-6-7-14(12(9-13)5-2-8-16)17-10-11-3-1-4-11/h6-9,11H,1-5,10H2.
What are the key properties of 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal?
3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal has a molecular weight of 252.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(cyclobutylmethoxy)phenyl]propanal is sourced from PubChem (CID 117384880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).