5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde

C29H32O4 — CID 143566523

IUPAC5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCc1cc(OCCC2(O)CCC2)ccc1-c1cccc(COC2=CCC=C(C=O)C=C2)c1C
InChIInChI=1S/C29H32O4/c1-21-18-26(32-17-16-29(31)14-5-15-29)12-13-27(21)28-9-4-7-24(22(28)2)20-33-25-8-3-6-23(19-30)10-11-25/h4,6-13,18-19,31H,3,5,14-17,20H2,1-2H3
InChIKeyRIVJAFPELQGOHK-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.14
Rot. Bonds9

About 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde

5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde (PubChem CID 143566523) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
PubChem CID143566523
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde
SMILESCc1cc(OCCC2(O)CCC2)ccc1-c1cccc(COC2=CCC=C(C=O)C=C2)c1C
InChIInChI=1S/C29H32O4/c1-21-18-26(32-17-16-29(31)14-5-15-29)12-13-27(21)28-9-4-7-24(22(28)2)20-33-25-8-3-6-23(19-30)10-11-25/h4,6-13,18-19,31H,3,5,14-17,20H2,1-2H3
InChIKeyRIVJAFPELQGOHK-UHFFFAOYSA-N
XLogP6.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[4-(3-hydroxypropoxy)-2-methylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
CID 143796710
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3-(3,4-dimethylphenoxy)-N-[(1-hydroxycyclobutyl)methyl]propanamide
CID 111539418
4-(3,4-dimethylphenoxy)-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111560556
5-chloro-4-[[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
CID 134282624
4-[[3-[4-[(2R)-2-hydroxy-3-methoxypropoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 89039088
4-[[3-[4-(2,3-dihydroxy-2-methylpropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544558
2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid
CID 58082982
1-[[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]methyl]cyclohexan-1-ol
CID 121452789
sodium 2-[3-[[3-[4-(2-hydroxyethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]-9H-fluoren-9-yl]acetate
CID 66725827
2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
CID 87126217
1-[2-[3-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]phenoxy]ethyl]cyclobutan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The IUPAC name of 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde (CID 143566523) is 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde.
What is the SMILES notation for 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The canonical SMILES for 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde is Cc1cc(OCCC2(O)CCC2)ccc1-c1cccc(COC2=CCC=C(C=O)C=C2)c1C.
What is the InChIKey of 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
The InChIKey is RIVJAFPELQGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-21-18-26(32-17-16-29(31)14-5-15-29)12-13-27(21)28-9-4-7-24(22(28)2)20-33-25-8-3-6-23(19-30)10-11-25/h4,6-13,18-19,31H,3,5,14-17,20H2,1-2H3.
What are the key properties of 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde?
5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde has a molecular weight of 444.57 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[4-[2-(1-hydroxycyclobutyl)ethoxy]-2-methylphenyl]-2-methylphenyl]methoxy]cyclohepta-1,4,6-triene-1-carbaldehyde is sourced from PubChem (CID 143566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).