4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal

C11H10Cl2O3 — CID 14431138

IUPAC4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)CCC=O
InChIInChI=1S/C11H10Cl2O3/c1-16-11-8(10(15)3-2-4-14)5-7(12)6-9(11)13/h4-6H,2-3H2,1H3
InChIKeyDNSPYSRORAMTHT-UHFFFAOYSA-N
MW261.10 g/mol
LogP3.16
Rot. Bonds5

About 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal

4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal (PubChem CID 14431138) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal.

Molecular Properties

Compound Name4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal
PubChem CID14431138
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Name4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)CCC=O
InChIInChI=1S/C11H10Cl2O3/c1-16-11-8(10(15)3-2-4-14)5-7(12)6-9(11)13/h4-6H,2-3H2,1H3
InChIKeyDNSPYSRORAMTHT-UHFFFAOYSA-N
XLogP3.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 53.16
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

3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
CID 14431137
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
3,5-dichloro-2-methoxy-N-methylbenzamide
CID 116827624
3-chloro-1-(3,5-dichloro-2-ethoxyphenyl)propan-1-one
CID 82267037
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
1-(5-chloro-2,3-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 3088210
3-acetyl-5-chloro-4-methoxybenzaldehyde
CID 171002136
8-[5-(3,5-dichloro-2-methoxyphenyl)-5-oxopentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931204
(4-chloro-1H-pyrrol-2-yl)-(3,5-dichloro-2-methoxyphenyl)methanone
CID 23659425
azetidin-3-yl-(3,5-dichloro-2-methoxyphenyl)methanone
CID 116916761
1-(3-bromo-5-chloro-2-methoxyphenyl)propan-1-one
CID 82630867

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal?
The IUPAC name of 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal (CID 14431138) is 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal.
What is the SMILES notation for 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal?
The canonical SMILES for 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal is COc1c(Cl)cc(Cl)cc1C(=O)CCC=O.
What is the InChIKey of 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal?
The InChIKey is DNSPYSRORAMTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-16-11-8(10(15)3-2-4-14)5-7(12)6-9(11)13/h4-6H,2-3H2,1H3.
What are the key properties of 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal?
4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal has a molecular weight of 261.10 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal is sourced from PubChem (CID 14431138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).