2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal

C17H15ClO3 — CID 87686722

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
SMILESCC(C)(C=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3/c1-17(2,11-19)21-15-9-5-13(6-10-15)16(20)12-3-7-14(18)8-4-12/h3-11H,1-2H3
InChIKeyODEUXSSCZXNBBV-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal

2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal (PubChem CID 87686722) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
PubChem CID87686722
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
SMILESCC(C)(C=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3/c1-17(2,11-19)21-15-9-5-13(6-10-15)16(20)12-3-7-14(18)8-4-12/h3-11H,1-2H3
InChIKeyODEUXSSCZXNBBV-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
(4-chlorophenyl)-[4-(2-sulfanylpropan-2-yl)phenyl]methanone
CID 18779865
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141788
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal (CID 87686722) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal is CC(C)(C=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal?
The InChIKey is ODEUXSSCZXNBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-17(2,11-19)21-15-9-5-13(6-10-15)16(20)12-3-7-14(18)8-4-12/h3-11H,1-2H3.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal has a molecular weight of 302.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal is sourced from PubChem (CID 87686722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).