3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde

C16H12Cl2O3 — CID 62033107

IUPAC3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde
SMILESCC(Oc1ccc(C=O)cc1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c1-10(16(20)12-3-5-13(17)6-4-12)21-15-7-2-11(9-19)8-14(15)18/h2-10H,1H3
InChIKeyNFUMHWXOKCPEKR-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.46
Rot. Bonds5

About 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde

3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde (PubChem CID 62033107) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde
PubChem CID62033107
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde
SMILESCC(Oc1ccc(C=O)cc1Cl)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2O3/c1-10(16(20)12-3-5-13(17)6-4-12)21-15-7-2-11(9-19)8-14(15)18/h2-10H,1H3
InChIKeyNFUMHWXOKCPEKR-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.46
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

(2S)-2-(2-chlorophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 891501
2-(2,4-dichlorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 60625931
1-(4-chlorophenyl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 43411892
2-(4-chloronaphthalen-1-yl)oxy-1-(4-chlorophenyl)propan-1-one
CID 4833725
2-(2-chloro-4-fluorophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 60624535
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872946
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde?
The IUPAC name of 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde (CID 62033107) is 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde?
The canonical SMILES for 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde is CC(Oc1ccc(C=O)cc1Cl)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde?
The InChIKey is NFUMHWXOKCPEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c1-10(16(20)12-3-5-13(17)6-4-12)21-15-7-2-11(9-19)8-14(15)18/h2-10H,1H3.
What are the key properties of 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde?
3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde has a molecular weight of 323.18 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 62033107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).