[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C38H42O9 — CID 118528788

IUPAC[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C38H42O9/c1-3-31(39)13-9-5-6-10-26-44-33-22-24-35(25-23-33)47-38(42)30-16-20-34(21-17-30)46-37(41)29-14-18-32(19-15-29)43-27-11-7-8-12-28-45-36(40)4-2/h3-4,14-25H,1-2,5-13,26-28H2
InChIKeyQNWOMAKNFUNITH-UHFFFAOYSA-N
MW642.75 g/mol
LogP7.88
Rot. Bonds22

About [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 118528788) has the molecular formula C38H42O9 and a molecular weight of 642.75 g/mol. Its IUPAC name is [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID118528788
Molecular FormulaC38H42O9
Molecular Weight642.75 g/mol
Exact Mass642.28
IUPAC Name[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1
InChIInChI=1S/C38H42O9/c1-3-31(39)13-9-5-6-10-26-44-33-22-24-35(25-23-33)47-38(42)30-16-20-34(21-17-30)46-37(41)29-14-18-32(19-15-29)43-27-11-7-8-12-28-45-36(40)4-2/h3-4,14-25H,1-2,5-13,26-28H2
InChIKeyQNWOMAKNFUNITH-UHFFFAOYSA-N
XLogP7.88
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 57.88
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'}

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528

Frequently Asked Questions

What is the IUPAC name of [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 118528788) is [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)CCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is QNWOMAKNFUNITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O9/c1-3-31(39)13-9-5-6-10-26-44-33-22-24-35(25-23-33)47-38(42)30-16-20-34(21-17-30)46-37(41)29-14-18-32(19-15-29)43-27-11-7-8-12-28-45-36(40)4-2/h3-4,14-25H,1-2,5-13,26-28H2.
What are the key properties of [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 642.75 g/mol, XLogP of 7.88, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 118528788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).