4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal

C25H27NO3S — CID 87814690

IUPAC4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal
SMILESCc1c(OCc2cccc(CSc3ccncc3)c2)ccc(CC(C)CC=O)c1O
InChIInChI=1S/C25H27NO3S/c1-18(10-13-27)14-22-6-7-24(19(2)25(22)28)29-16-20-4-3-5-21(15-20)17-30-23-8-11-26-12-9-23/h3-9,11-13,15,18,28H,10,14,16-17H2,1-2H3
InChIKeyASYXFLCSWVHBGA-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.73
Rot. Bonds10

About 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal

4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal (PubChem CID 87814690) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal.

Molecular Properties

Compound Name4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal
PubChem CID87814690
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal
SMILESCc1c(OCc2cccc(CSc3ccncc3)c2)ccc(CC(C)CC=O)c1O
InChIInChI=1S/C25H27NO3S/c1-18(10-13-27)14-22-6-7-24(19(2)25(22)28)29-16-20-4-3-5-21(15-20)17-30-23-8-11-26-12-9-23/h3-9,11-13,15,18,28H,10,14,16-17H2,1-2H3
InChIKeyASYXFLCSWVHBGA-UHFFFAOYSA-N
XLogP5.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-2,6,7-trimethyl-5-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]-3H-inden-1-one
CID 11662837
1-[2-hydroxy-3-methyl-4-[[3-(pyridin-2-ylamino)phenyl]methoxy]phenyl]-3-methylbutan-2-one
CID 90903759
1-[4-[4-(3-fluorophenyl)sulfanylbutoxy]-2-hydroxy-3-methylphenyl]-3-methylbutan-2-one
CID 91056779
[3-[3-[[3-hydroxy-2-methyl-4-(3-methylbutanoyl)phenoxy]methyl]phenyl]phenyl] formate
CID 126551922
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298
5-methyl-2-[(3-methylphenyl)methoxy]phenol
CID 82051938
3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid
CID 123504617
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
(3S)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11335515
(3R)-5-hydroxy-3-(3-methyl-4-phenylmethoxyphenyl)pentanal
CID 11449392
2-methyl-3-[[4-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]cyclohexa-1,3-dien-1-ol
CID 173165505
benzyl 2-methyl-3-pyridin-4-ylsulfanylpropanoate
CID 106483812

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal?
The IUPAC name of 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal (CID 87814690) is 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal.
What is the SMILES notation for 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal?
The canonical SMILES for 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal is Cc1c(OCc2cccc(CSc3ccncc3)c2)ccc(CC(C)CC=O)c1O.
What is the InChIKey of 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal?
The InChIKey is ASYXFLCSWVHBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-18(10-13-27)14-22-6-7-24(19(2)25(22)28)29-16-20-4-3-5-21(15-20)17-30-23-8-11-26-12-9-23/h3-9,11-13,15,18,28H,10,14,16-17H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal?
4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal has a molecular weight of 421.56 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-methyl-4-[[3-(pyridin-4-ylsulfanylmethyl)phenyl]methoxy]phenyl]-3-methylbutanal is sourced from PubChem (CID 87814690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).