[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C38H42O9 — CID 11534711

IUPAC[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC[C@H](OC3CCCCO3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H42O9/c1-2-35(39)43-26-10-4-3-9-25-42-32-22-18-31(19-23-32)38(41)46-33-20-15-29(16-21-33)17-24-36(40)45-28-34(30-12-6-5-7-13-30)47-37-14-8-11-27-44-37/h2,5-7,12-13,15-24,34,37H,1,3-4,8-11,14,25-28H2/b24-17+/t34-,37?/m0/s1
InChIKeyCCRZLWJIBNUATF-IXSJTGOYSA-N
MW642.75 g/mol
LogP7.42
Rot. Bonds18

About [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 11534711) has the molecular formula C38H42O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID11534711
Molecular FormulaC38H42O9
Molecular Weight642.75 g/mol
Exact Mass642.28
IUPAC Name[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC[C@H](OC3CCCCO3)c3ccccc3)cc2)cc1
InChIInChI=1S/C38H42O9/c1-2-35(39)43-26-10-4-3-9-25-42-32-22-18-31(19-23-32)38(41)46-33-20-15-29(16-21-33)17-24-36(40)45-28-34(30-12-6-5-7-13-30)47-37-14-8-11-27-44-37/h2,5-7,12-13,15-24,34,37H,1,3-4,8-11,14,25-28H2/b24-17+/t34-,37?/m0/s1
InChIKeyCCRZLWJIBNUATF-IXSJTGOYSA-N
XLogP7.42
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339
[4-[[(3R,3aR,6S,6aR)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90961992
[4-[[(3R,3aR,6S,6aR)-3-[3-(4-phenylphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90790102
[4-[(E)-3-oxo-3-[[(3R,6R)-3-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]prop-1-enyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 169315929
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate
CID 170355638
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070
[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100941742
[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 91190279
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 11534711) is [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC[C@H](OC3CCCCO3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is CCRZLWJIBNUATF-IXSJTGOYSA-N. The full InChI is InChI=1S/C38H42O9/c1-2-35(39)43-26-10-4-3-9-25-42-32-22-18-31(19-23-32)38(41)46-33-20-15-29(16-21-33)17-24-36(40)45-28-34(30-12-6-5-7-13-30)47-37-14-8-11-27-44-37/h2,5-7,12-13,15-24,34,37H,1,3-4,8-11,14,25-28H2/b24-17+/t34-,37?/m0/s1.
What are the key properties of [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 642.75 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(2R)-2-(oxan-2-yloxy)-2-phenylethoxy]-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 11534711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).