4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

C27H30O4 — CID 59544600

IUPAC4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1c(COc2ccc(C=O)cc2)cccc1-c1cccc(OCCC(C)(C)O)c1C
InChIInChI=1S/C27H30O4/c1-19-22(18-31-23-13-11-21(17-28)12-14-23)7-5-8-24(19)25-9-6-10-26(20(25)2)30-16-15-27(3,4)29/h5-14,17,29H,15-16,18H2,1-4H3
InChIKeyOMVMOONASCOQAV-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.90
Rot. Bonds9

About 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde

4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (PubChem CID 59544600) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
PubChem CID59544600
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
SMILESCc1c(COc2ccc(C=O)cc2)cccc1-c1cccc(OCCC(C)(C)O)c1C
InChIInChI=1S/C27H30O4/c1-19-22(18-31-23-13-11-21(17-28)12-14-23)7-5-8-24(19)25-9-6-10-26(20(25)2)30-16-15-27(3,4)29/h5-14,17,29H,15-16,18H2,1-4H3
InChIKeyOMVMOONASCOQAV-UHFFFAOYSA-N
XLogP5.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The IUPAC name of 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde (CID 59544600) is 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The canonical SMILES for 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is Cc1c(COc2ccc(C=O)cc2)cccc1-c1cccc(OCCC(C)(C)O)c1C.
What is the InChIKey of 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
The InChIKey is OMVMOONASCOQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-19-22(18-31-23-13-11-21(17-28)12-14-23)7-5-8-24(19)25-9-6-10-26(20(25)2)30-16-15-27(3,4)29/h5-14,17,29H,15-16,18H2,1-4H3.
What are the key properties of 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde?
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde has a molecular weight of 418.53 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde is sourced from PubChem (CID 59544600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).