[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate

C44H42O6 — CID 137357041

IUPAC[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)Oc1ccc(/C=C/c2cc(OC(=O)CCCc3ccccc3)cc(OC(=O)CCCc3ccccc3)c2)cc1
InChIInChI=1S/C44H42O6/c45-42(22-10-19-34-13-4-1-5-14-34)48-39-29-27-37(28-30-39)25-26-38-31-40(49-43(46)23-11-20-35-15-6-2-7-16-35)33-41(32-38)50-44(47)24-12-21-36-17-8-3-9-18-36/h1-9,13-18,25-33H,10-12,19-24H2/b26-25+
InChIKeyQPMXXUHNHNJAOZ-OCEACIFDSA-N
MW666.81 g/mol
LogP9.64
Rot. Bonds17

About [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate

[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate (PubChem CID 137357041) has the molecular formula C44H42O6 and a molecular weight of 666.81 g/mol. Its IUPAC name is [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
PubChem CID137357041
Molecular FormulaC44H42O6
Molecular Weight666.81 g/mol
Exact Mass666.30
IUPAC Name[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)Oc1ccc(/C=C/c2cc(OC(=O)CCCc3ccccc3)cc(OC(=O)CCCc3ccccc3)c2)cc1
InChIInChI=1S/C44H42O6/c45-42(22-10-19-34-13-4-1-5-14-34)48-39-29-27-37(28-30-39)25-26-38-31-40(49-43(46)23-11-20-35-15-6-2-7-16-35)33-41(32-38)50-44(47)24-12-21-36-17-8-3-9-18-36/h1-9,13-18,25-33H,10-12,19-24H2/b26-25+
InChIKeyQPMXXUHNHNJAOZ-OCEACIFDSA-N
XLogP9.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
formic acid;phenyl 4-phenylbutanoate
CID 70492478
phenyl 5-phenylpentanoate
CID 10944973
4-[4-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]phenoxy]-4-oxobutanoic acid
CID 159057426
[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[4-[2-(3-decanoyloxy-5-hydroxyphenyl)ethenyl]phenyl] decanoate
CID 68910734
[4-(5-sulfanylidenedithiol-3-yl)phenyl] 4-phenylbutanoate
CID 42642261
CID 70464798
CID 70464798
(3-amino-4-phenylmethoxyphenyl) 4-phenylbutanoate
CID 174428207
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
diphenyl nonanedioate
CID 18428919
[3-[(3R)-3-butanoyloxybutanoyl]oxy-5-[(E)-2-(4-butanoyloxyphenyl)ethenyl]phenyl] (3R)-3-butanoyloxybutanoate
CID 154952489

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate?
The IUPAC name of [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate (CID 137357041) is [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate.
What is the SMILES notation for [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate?
The canonical SMILES for [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate is O=C(CCCc1ccccc1)Oc1ccc(/C=C/c2cc(OC(=O)CCCc3ccccc3)cc(OC(=O)CCCc3ccccc3)c2)cc1.
What is the InChIKey of [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate?
The InChIKey is QPMXXUHNHNJAOZ-OCEACIFDSA-N. The full InChI is InChI=1S/C44H42O6/c45-42(22-10-19-34-13-4-1-5-14-34)48-39-29-27-37(28-30-39)25-26-38-31-40(49-43(46)23-11-20-35-15-6-2-7-16-35)33-41(32-38)50-44(47)24-12-21-36-17-8-3-9-18-36/h1-9,13-18,25-33H,10-12,19-24H2/b26-25+.
What are the key properties of [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate?
[4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate has a molecular weight of 666.81 g/mol, XLogP of 9.64, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3,5-bis(4-phenylbutanoyloxy)phenyl]ethenyl]phenyl] 4-phenylbutanoate is sourced from PubChem (CID 137357041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).