5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid

C21H26ClNO4 — CID 143126009

IUPAC5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid
SMILESCC(C)COc1ccc(Cl)cc1C=O.CNC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13ClO2.C10H13NO2/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13;1-7(11-2)8-3-5-9(6-4-8)10(12)13/h3-6,8H,7H2,1-2H3;3-7,11H,1-2H3,(H,12,13)
InChIKeyCFTAKHUFARJPJA-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.85
Rot. Bonds7

About 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid

5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid (PubChem CID 143126009) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid
PubChem CID143126009
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid
SMILESCC(C)COc1ccc(Cl)cc1C=O.CNC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13ClO2.C10H13NO2/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13;1-7(11-2)8-3-5-9(6-4-8)10(12)13/h3-6,8H,7H2,1-2H3;3-7,11H,1-2H3,(H,12,13)
InChIKeyCFTAKHUFARJPJA-UHFFFAOYSA-N
XLogP4.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
5-chloro-2-(2-hydroxy-2-phenylethoxy)benzaldehyde
CID 60884802
5-O-(4-chloro-2-formylphenyl) 1-O-(2-methylpropyl) pentanedioate
CID 91709356
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 8634222
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
4-ethoxy-3-formylbenzoic acid
CID 40655849
2-(4-chloro-2-formylphenoxy)-N-pentan-2-ylacetamide
CID 60734519
4-[1-[[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]amino]-2-oxoethyl]benzoic acid
CID 100951906
2-(2-methylpropoxy)-5-phenylbenzaldehyde
CID 54795057
5-chloro-2-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79354849
[4-chloro-2-(2-methylpropoxy)phenyl]boronic acid
CID 53216479
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
The IUPAC name of 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid (CID 143126009) is 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
The canonical SMILES for 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid is CC(C)COc1ccc(Cl)cc1C=O.CNC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
The InChIKey is CFTAKHUFARJPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2.C10H13NO2/c1-8(2)7-14-11-4-3-10(12)5-9(11)6-13;1-7(11-2)8-3-5-9(6-4-8)10(12)13/h3-6,8H,7H2,1-2H3;3-7,11H,1-2H3,(H,12,13).
What are the key properties of 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid?
5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid has a molecular weight of 391.90 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpropoxy)benzaldehyde;4-[1-(methylamino)ethyl]benzoic acid is sourced from PubChem (CID 143126009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).