3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal

C19H20Cl2N2O3 — CID 57406979

IUPAC3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal
SMILESO=CCC(Oc1ccc(Cl)cc1Cl)N1CCN(Oc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2O3/c20-15-6-7-18(17(21)14-15)25-19(8-13-24)22-9-11-23(12-10-22)26-16-4-2-1-3-5-16/h1-7,13-14,19H,8-12H2
InChIKeyYDPMKVZORDGESO-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.90
Rot. Bonds7

About 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal

3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal (PubChem CID 57406979) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal
PubChem CID57406979
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal
SMILESO=CCC(Oc1ccc(Cl)cc1Cl)N1CCN(Oc2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2O3/c20-15-6-7-18(17(21)14-15)25-19(8-13-24)22-9-11-23(12-10-22)26-16-4-2-1-3-5-16/h1-7,13-14,19H,8-12H2
InChIKeyYDPMKVZORDGESO-UHFFFAOYSA-N
XLogP3.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(2,4-dichlorophenoxy)piperidin-1-yl]sulfonyl-1-phenylethyl]-N-hydroxyformamide
CID 58685788
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4946409
2-(2,4-dichlorophenoxy)-N-ethyl-2-phenylethanamine
CID 62460096
1-(4-benzhydrylpiperazin-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 2917495
methyl 3-(2,4-dichlorophenoxy)-2-phenoxypropanoate
CID 70632599
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 16550286
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872991
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 100554250
4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
CID 175933797
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 3717576

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal?
The IUPAC name of 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal (CID 57406979) is 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal is O=CCC(Oc1ccc(Cl)cc1Cl)N1CCN(Oc2ccccc2)CC1.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal?
The InChIKey is YDPMKVZORDGESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c20-15-6-7-18(17(21)14-15)25-19(8-13-24)22-9-11-23(12-10-22)26-16-4-2-1-3-5-16/h1-7,13-14,19H,8-12H2.
What are the key properties of 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal?
3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal has a molecular weight of 395.29 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal is sourced from PubChem (CID 57406979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).