2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde

C21H20O3 — CID 123279027

IUPAC2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=C(OCc2ccccc2)C(OCc2ccccc2)=CCC1
InChIInChI=1S/C21H20O3/c22-14-19-12-7-13-20(23-15-17-8-3-1-4-9-17)21(19)24-16-18-10-5-2-6-11-18/h1-6,8-11,13-14H,7,12,15-16H2
InChIKeyPLXZZXOTOLQWHR-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.55
Rot. Bonds7

About 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde

2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 123279027) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID123279027
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=C(OCc2ccccc2)C(OCc2ccccc2)=CCC1
InChIInChI=1S/C21H20O3/c22-14-19-12-7-13-20(23-15-17-8-3-1-4-9-17)21(19)24-16-18-10-5-2-6-11-18/h1-6,8-11,13-14H,7,12,15-16H2
InChIKeyPLXZZXOTOLQWHR-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.55
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

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CID 156728965
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1-methyl-6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 23121517
5-phenylmethoxy-2,3-dihydro-1H-pyrrole
CID 141242168
(5Z)-5-benzylidene-2-phenylmethoxycyclopent-2-en-1-one
CID 6391020
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
3-phenylmethoxy-1H-azet-2-one
CID 174589199
1-(cyclobuten-1-yl)-3-phenylmethoxybenzene
CID 102186387
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
6-phenylmethoxypyridine-3-carbaldehyde
CID 21102205
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde (CID 123279027) is 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde is O=CC1=C(OCc2ccccc2)C(OCc2ccccc2)=CCC1.
What is the InChIKey of 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is PLXZZXOTOLQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c22-14-19-12-7-13-20(23-15-17-8-3-1-4-9-17)21(19)24-16-18-10-5-2-6-11-18/h1-6,8-11,13-14H,7,12,15-16H2.
What are the key properties of 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde?
2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 320.39 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(phenylmethoxy)cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 123279027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).