[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C39H44O11 — CID 176764622

IUPAC[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCC)OC(=O)C=C)cc3)c(OC)c2)cc1
InChIInChI=1S/C39H44O11/c1-5-8-11-14-37(50-36(41)7-3)47-31-21-17-29(18-22-31)39(43)49-33-24-23-32(27-34(33)44-4)48-38(42)28-15-19-30(20-16-28)45-25-12-9-10-13-26-46-35(40)6-2/h6-7,15-24,27,37H,2-3,5,8-14,25-26H2,1,4H3
InChIKeyMLJBJCYCXYBKGD-UHFFFAOYSA-N
MW688.77 g/mol
LogP7.82
Rot. Bonds22

About [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 176764622) has the molecular formula C39H44O11 and a molecular weight of 688.77 g/mol. Its IUPAC name is [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID176764622
Molecular FormulaC39H44O11
Molecular Weight688.77 g/mol
Exact Mass688.29
IUPAC Name[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCC)OC(=O)C=C)cc3)c(OC)c2)cc1
InChIInChI=1S/C39H44O11/c1-5-8-11-14-37(50-36(41)7-3)47-31-21-17-29(18-22-31)39(43)49-33-24-23-32(27-34(33)44-4)48-38(42)28-15-19-30(20-16-28)45-25-12-9-10-13-26-46-35(40)6-2/h6-7,15-24,27,37H,2-3,5,8-14,25-26H2,1,4H3
InChIKeyMLJBJCYCXYBKGD-UHFFFAOYSA-N
XLogP7.82
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[2-methyl-4-[4-(1-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 153438758
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[2-propan-2-yloxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 2-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 67223192
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl formate
CID 143823283
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[4-[4-[3-[2,2-bis[3-[4-[4-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]butoxy]propoxy]benzoyl]oxyphenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 101221725
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 176764622) is [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(CCCCC)OC(=O)C=C)cc3)c(OC)c2)cc1.
What is the InChIKey of [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is MLJBJCYCXYBKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O11/c1-5-8-11-14-37(50-36(41)7-3)47-31-21-17-29(18-22-31)39(43)49-33-24-23-32(27-34(33)44-4)48-38(42)28-15-19-30(20-16-28)45-25-12-9-10-13-26-46-35(40)6-2/h6-7,15-24,27,37H,2-3,5,8-14,25-26H2,1,4H3.
What are the key properties of [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 688.77 g/mol, XLogP of 7.82, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[4-(1-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 176764622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).