1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene

C43H40O2 — CID 158021334

IUPAC1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene
SMILESCc1ccc(/C(=C(\c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1
InChIInChI=1S/C28H24.C15H16O2/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)26-19-15-22(2)16-20-26;1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-20H,1-2H3;3-10H,11H2,1-2H3/b28-27+;
InChIKeyFGCDSZBYWYZOSO-RXQWRGDBSA-N
MW588.79 g/mol
LogP11.03
Rot. Bonds8

About 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene

1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene (PubChem CID 158021334) has the molecular formula C43H40O2 and a molecular weight of 588.79 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene
PubChem CID158021334
Molecular FormulaC43H40O2
Molecular Weight588.79 g/mol
Exact Mass588.30
IUPAC Name1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene
SMILESCc1ccc(/C(=C(\c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1
InChIInChI=1S/C28H24.C15H16O2/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)26-19-15-22(2)16-20-26;1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-20H,1-2H3;3-10H,11H2,1-2H3/b28-27+;
InChIKeyFGCDSZBYWYZOSO-RXQWRGDBSA-N
XLogP11.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene
CID 58942110
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270
(4-methylphenoxy)methyl benzoate
CID 10444404
1,3,5-tris[4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]benzene
CID 170669630
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
1-(2-bromoethoxy)-4-(1,2,2-triphenylethenyl)benzene
CID 132516293
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
CID 161180549
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene?
The IUPAC name of 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene (CID 158021334) is 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene is Cc1ccc(/C(=C(\c2ccccc2)c2ccc(C)cc2)c2ccccc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene?
The InChIKey is FGCDSZBYWYZOSO-RXQWRGDBSA-N. The full InChI is InChI=1S/C28H24.C15H16O2/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23)28(24-11-7-4-8-12-24)26-19-15-22(2)16-20-26;1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-20H,1-2H3;3-10H,11H2,1-2H3/b28-27+;.
What are the key properties of 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene?
1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene has a molecular weight of 588.79 g/mol, XLogP of 11.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene is sourced from PubChem (CID 158021334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).