4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde

C27H28O3 — CID 22616636

IUPAC4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde
SMILESO=Cc1ccc(OCC2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C27H28O3/c28-18-23-11-16-27(30-20-22-9-5-2-6-10-22)26(17-23)24-12-14-25(15-13-24)29-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,22H,2,5-6,9-10,19-20H2
InChIKeyHWWOSNLHARPAGT-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.70
Rot. Bonds8

About 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde

4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde (PubChem CID 22616636) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde
PubChem CID22616636
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde
SMILESO=Cc1ccc(OCC2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C27H28O3/c28-18-23-11-16-27(30-20-22-9-5-2-6-10-22)26(17-23)24-12-14-25(15-13-24)29-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,22H,2,5-6,9-10,19-20H2
InChIKeyHWWOSNLHARPAGT-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclohexylmethoxy)-3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 141008558
ethyl 3-[4-(cyclohexylmethoxy)-3-phenylphenyl]prop-2-enoate
CID 142646014
4-phenylmethoxy-3-thiophen-3-ylbenzaldehyde
CID 172650288
4-methoxy-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 172879583
1-(cyclobutylmethoxymethyl)-4-phenylmethoxybenzene
CID 125465491
4-ethenyl-2-(4-phenylmethoxyphenyl)-1-(trifluoromethoxy)benzene
CID 172879654
1-(cyclohexylmethoxy)-4-phenylbenzene
CID 59950067
3-(cycloheptylmethoxy)benzaldehyde
CID 86637613
4-(cyclohexylmethoxy)-3-methoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 139779558
4-[4-(cyclopropylmethoxy)phenyl]benzaldehyde
CID 131887316
4-[(4-cyclohexyloxyphenyl)methoxy]benzaldehyde
CID 87615692
4-(difluoromethoxy)-3-(3-phenylmethoxyphenyl)benzaldehyde
CID 166639003

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde?
The IUPAC name of 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde (CID 22616636) is 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde.
What is the SMILES notation for 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde?
The canonical SMILES for 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde is O=Cc1ccc(OCC2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde?
The InChIKey is HWWOSNLHARPAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c28-18-23-11-16-27(30-20-22-9-5-2-6-10-22)26(17-23)24-12-14-25(15-13-24)29-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,22H,2,5-6,9-10,19-20H2.
What are the key properties of 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde?
4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde has a molecular weight of 400.52 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-3-(4-phenylmethoxyphenyl)benzaldehyde is sourced from PubChem (CID 22616636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).