4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal

C22H27ClO4 — CID 87814418

IUPAC4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal
SMILESCc1c(OCCCCOc2cccc(Cl)c2)ccc(CC(C)CC=O)c1O
InChIInChI=1S/C22H27ClO4/c1-16(10-11-24)14-18-8-9-21(17(2)22(18)25)27-13-4-3-12-26-20-7-5-6-19(23)15-20/h5-9,11,15-16,25H,3-4,10,12-14H2,1-2H3
InChIKeyHTPKDTKZYLTZTD-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.36
Rot. Bonds11

About 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal

4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal (PubChem CID 87814418) has the molecular formula C22H27ClO4 and a molecular weight of 390.91 g/mol. Its IUPAC name is 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal.

Molecular Properties

Compound Name4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal
PubChem CID87814418
Molecular FormulaC22H27ClO4
Molecular Weight390.91 g/mol
Exact Mass390.16
IUPAC Name4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal
SMILESCc1c(OCCCCOc2cccc(Cl)c2)ccc(CC(C)CC=O)c1O
InChIInChI=1S/C22H27ClO4/c1-16(10-11-24)14-18-8-9-21(17(2)22(18)25)27-13-4-3-12-26-20-7-5-6-19(23)15-20/h5-9,11,15-16,25H,3-4,10,12-14H2,1-2H3
InChIKeyHTPKDTKZYLTZTD-UHFFFAOYSA-N
XLogP5.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-2-one
CID 69404055
3-(3-chlorophenoxy)propanal
CID 63040616
5-(3-chlorophenoxy)pentanehydrazide
CID 63575491
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
2-[3-(3-chlorophenoxy)propoxy]aniline
CID 43365954
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454
1-chloro-3-(2-propan-2-yloxyethoxy)benzene
CID 60643608
4-chloro-2-methyl-1-[3-[3-(2-methylbutyl)phenoxy]propoxy]benzene
CID 142193232
1-[2-hydroxy-3-methyl-4-(4-phenoxybutoxy)phenyl]-3-methylbutan-1-one
CID 11494153
5-chloro-2-[2-(3-chlorophenoxy)ethoxy]benzoic acid
CID 60651656
(2R)-2-[2-(3-chlorophenoxy)ethylsulfanyl]propanamide
CID 94192884

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal?
The IUPAC name of 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal (CID 87814418) is 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal.
What is the SMILES notation for 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal?
The canonical SMILES for 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal is Cc1c(OCCCCOc2cccc(Cl)c2)ccc(CC(C)CC=O)c1O.
What is the InChIKey of 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal?
The InChIKey is HTPKDTKZYLTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO4/c1-16(10-11-24)14-18-8-9-21(17(2)22(18)25)27-13-4-3-12-26-20-7-5-6-19(23)15-20/h5-9,11,15-16,25H,3-4,10,12-14H2,1-2H3.
What are the key properties of 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal?
4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal has a molecular weight of 390.91 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-chlorophenoxy)butoxy]-2-hydroxy-3-methylphenyl]-3-methylbutanal is sourced from PubChem (CID 87814418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).