[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate

C32H30O5 — CID 102509769

IUPAC[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
SMILESCOc1ccc(C(OC/C=C/COC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H30O5/c1-34-29-19-15-27(16-20-29)32(26-13-7-4-8-14-26,28-17-21-30(35-2)22-18-28)37-24-10-9-23-36-31(33)25-11-5-3-6-12-25/h3-22H,23-24H2,1-2H3/b10-9+
InChIKeyRYEMYSRCPWXBKY-MDZDMXLPSA-N
MW494.59 g/mol
LogP6.43
Rot. Bonds11

About [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate

[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate (PubChem CID 102509769) has the molecular formula C32H30O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
PubChem CID102509769
Molecular FormulaC32H30O5
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
SMILESCOc1ccc(C(OC/C=C/COC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H30O5/c1-34-29-19-15-27(16-20-29)32(26-13-7-4-8-14-26,28-17-21-30(35-2)22-18-28)37-24-10-9-23-36-31(33)25-11-5-3-6-12-25/h3-22H,23-24H2,1-2H3/b10-9+
InChIKeyRYEMYSRCPWXBKY-MDZDMXLPSA-N
XLogP6.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
CID 54451752
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
[(E)-but-2-enyl] benzoate
CID 5352600
[(E)-4-bromobut-2-enyl] benzoate
CID 14236878
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
S-[(2R)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(Z)-pent-2-enoxy]propan-2-yl] ethanethioate
CID 10097117
[4-[3-(4-methoxyphenyl)pentan-3-yl]phenyl] benzoate
CID 22081614
1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
CID 91050449
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
[(Z)-4-(acetyloxymethoxy)but-2-enyl] benzoate
CID 10683011
[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate
CID 15351525

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate?
The IUPAC name of [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate (CID 102509769) is [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate.
What is the SMILES notation for [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate?
The canonical SMILES for [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate is COc1ccc(C(OC/C=C/COC(=O)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate?
The InChIKey is RYEMYSRCPWXBKY-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H30O5/c1-34-29-19-15-27(16-20-29)32(26-13-7-4-8-14-26,28-17-21-30(35-2)22-18-28)37-24-10-9-23-36-31(33)25-11-5-3-6-12-25/h3-22H,23-24H2,1-2H3/b10-9+.
What are the key properties of [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate?
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate has a molecular weight of 494.59 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate is sourced from PubChem (CID 102509769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).