4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde

C25H28O5 — CID 129191203

IUPAC4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde
SMILESCOc1c(OCC2C=CC=CC2C)c(C)c(C=O)c(OCc2ccccc2)c1OC
InChIInChI=1S/C25H28O5/c1-17-10-8-9-13-20(17)16-30-22-18(2)21(14-26)23(25(28-4)24(22)27-3)29-15-19-11-6-5-7-12-19/h5-14,17,20H,15-16H2,1-4H3
InChIKeyFBSGPEHDGMDSDC-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.16
Rot. Bonds9

About 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde

4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde (PubChem CID 129191203) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde
PubChem CID129191203
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde
SMILESCOc1c(OCC2C=CC=CC2C)c(C)c(C=O)c(OCc2ccccc2)c1OC
InChIInChI=1S/C25H28O5/c1-17-10-8-9-13-20(17)16-30-22-18(2)21(14-26)23(25(28-4)24(22)27-3)29-15-19-11-6-5-7-12-19/h5-14,17,20H,15-16H2,1-4H3
InChIKeyFBSGPEHDGMDSDC-UHFFFAOYSA-N
XLogP5.16
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
CID 142270247
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
CID 11464310
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
4-bromo-5-[(2-ethenyl-6-methoxyphenyl)-methoxymethyl]-3-methoxy-2-methyl-6-phenylmethoxybenzaldehyde
CID 11283643
1-methoxy-2,3,6-trimethyl-4-phenylmethoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-1-enyl]benzene
CID 142628301
2-hydroxy-6-methoxy-4-phenylmethoxybenzaldehyde
CID 90458250
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2-methoxy-3,4,6-trimethyl-5-phenylmethoxyphenyl)prop-2-en-1-one
CID 54134637
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde?
The IUPAC name of 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde (CID 129191203) is 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde.
What is the SMILES notation for 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde?
The canonical SMILES for 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde is COc1c(OCC2C=CC=CC2C)c(C)c(C=O)c(OCc2ccccc2)c1OC.
What is the InChIKey of 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde?
The InChIKey is FBSGPEHDGMDSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-17-10-8-9-13-20(17)16-30-22-18(2)21(14-26)23(25(28-4)24(22)27-3)29-15-19-11-6-5-7-12-19/h5-14,17,20H,15-16H2,1-4H3.
What are the key properties of 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde?
4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde has a molecular weight of 408.49 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-methyl-3-[(6-methylcyclohexa-2,4-dien-1-yl)methoxy]-6-phenylmethoxybenzaldehyde is sourced from PubChem (CID 129191203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).