3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate

C38H48O15 — CID 154944650

IUPAC3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate
SMILESCCC(=O)OCCC(C)OC(=O)Oc1ccc(/C=C/c2cc(OC(=O)OC(C)CCOC(=O)CC)cc(OC(=O)OC(C)CCOC(=O)CC)c2)cc1
InChIInChI=1S/C38H48O15/c1-7-33(39)45-19-16-25(4)48-36(42)51-30-14-12-28(13-15-30)10-11-29-22-31(52-37(43)49-26(5)17-20-46-34(40)8-2)24-32(23-29)53-38(44)50-27(6)18-21-47-35(41)9-3/h10-15,22-27H,7-9,16-21H2,1-6H3/b11-10+
InChIKeyHGQOUGQEGLPARC-ZHACJKMWSA-N
MW744.79 g/mol
LogP7.60
Rot. Bonds20

About 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate

3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate (PubChem CID 154944650) has the molecular formula C38H48O15 and a molecular weight of 744.79 g/mol. Its IUPAC name is 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate.

Molecular Properties

Compound Name3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate
PubChem CID154944650
Molecular FormulaC38H48O15
Molecular Weight744.79 g/mol
Exact Mass744.30
IUPAC Name3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate
SMILESCCC(=O)OCCC(C)OC(=O)Oc1ccc(/C=C/c2cc(OC(=O)OC(C)CCOC(=O)CC)cc(OC(=O)OC(C)CCOC(=O)CC)c2)cc1
InChIInChI=1S/C38H48O15/c1-7-33(39)45-19-16-25(4)48-36(42)51-30-14-12-28(13-15-30)10-11-29-22-31(52-37(43)49-26(5)17-20-46-34(40)8-2)24-32(23-29)53-38(44)50-27(6)18-21-47-35(41)9-3/h10-15,22-27H,7-9,16-21H2,1-6H3/b11-10+
InChIKeyHGQOUGQEGLPARC-ZHACJKMWSA-N
XLogP7.60
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.79
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate?
The IUPAC name of 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate (CID 154944650) is 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate.
What is the SMILES notation for 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate?
The canonical SMILES for 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate is CCC(=O)OCCC(C)OC(=O)Oc1ccc(/C=C/c2cc(OC(=O)OC(C)CCOC(=O)CC)cc(OC(=O)OC(C)CCOC(=O)CC)c2)cc1.
What is the InChIKey of 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate?
The InChIKey is HGQOUGQEGLPARC-ZHACJKMWSA-N. The full InChI is InChI=1S/C38H48O15/c1-7-33(39)45-19-16-25(4)48-36(42)51-30-14-12-28(13-15-30)10-11-29-22-31(52-37(43)49-26(5)17-20-46-34(40)8-2)24-32(23-29)53-38(44)50-27(6)18-21-47-35(41)9-3/h10-15,22-27H,7-9,16-21H2,1-6H3/b11-10+.
What are the key properties of 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate?
3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate has a molecular weight of 744.79 g/mol, XLogP of 7.60, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[3,5-bis(4-propanoyloxybutan-2-yloxycarbonyloxy)phenyl]ethenyl]phenoxy]carbonyloxybutyl propanoate is sourced from PubChem (CID 154944650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).