(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid

C27H28O5 — CID 91037443

IUPAC(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid
SMILESCc1cc(OC[C@@H](C)CC(=O)O)ccc1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C27H28O5/c1-18(13-27(29)30)16-31-24-11-12-25(19(2)14-24)26-6-4-5-22(20(26)3)17-32-23-9-7-21(15-28)8-10-23/h4-12,14-15,18H,13,16-17H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyNSYLEFAKKXBSSX-SFHVURJKSA-N
MW432.52 g/mol
LogP5.85
Rot. Bonds10

About (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid

(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid (PubChem CID 91037443) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid
PubChem CID91037443
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid
SMILESCc1cc(OC[C@@H](C)CC(=O)O)ccc1-c1cccc(COc2ccc(C=O)cc2)c1C
InChIInChI=1S/C27H28O5/c1-18(13-27(29)30)16-31-24-11-12-25(19(2)14-24)26-6-4-5-22(20(26)3)17-32-23-9-7-21(15-28)8-10-23/h4-12,14-15,18H,13,16-17H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyNSYLEFAKKXBSSX-SFHVURJKSA-N
XLogP5.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
6-[[3-[4-(3-hydroxypropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
CID 143796710
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
4-[[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2,5-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544366
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
CID 143566523
tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate
CID 141233655
2-[5-[[3-[4-[(2S)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetic acid
CID 66725449
4-[[2-(2-methylpropoxy)phenyl]methoxy]benzaldehyde
CID 87616141
4-[[3-[6-(2-iodophosphanyloxyethoxy)-2,4-dimethyl-3-pyridinyl]-2-methylphenyl]methoxy]benzaldehyde
CID 143796678
4-[[3-[1-(3-hydroxy-3-methylbutyl)-3,5-dimethylpyrazol-4-yl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544261

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid?
The IUPAC name of (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid (CID 91037443) is (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid.
What is the SMILES notation for (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid?
The canonical SMILES for (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid is Cc1cc(OC[C@@H](C)CC(=O)O)ccc1-c1cccc(COc2ccc(C=O)cc2)c1C.
What is the InChIKey of (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid?
The InChIKey is NSYLEFAKKXBSSX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28O5/c1-18(13-27(29)30)16-31-24-11-12-25(19(2)14-24)26-6-4-5-22(20(26)3)17-32-23-9-7-21(15-28)8-10-23/h4-12,14-15,18H,13,16-17H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid?
(3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-[3-[(4-formylphenoxy)methyl]-2-methylphenyl]-3-methylphenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 91037443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).