[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate

C35H40O7 — CID 118579779

IUPAC[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCCOc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1OC
InChIInChI=1S/C35H40O7/c1-5-34(36)41-23-9-7-6-8-22-40-32-21-12-27(25-33(32)38-4)11-10-24-39-30-17-13-28(14-18-30)29-15-19-31(20-16-29)42-35(37)26(2)3/h5,12-21,25H,1-2,6-11,22-24H2,3-4H3
InChIKeyWNPIWEDRFDSSLR-UHFFFAOYSA-N
MW572.70 g/mol
LogP7.52
Rot. Bonds18

About [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118579779) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118579779
Molecular FormulaC35H40O7
Molecular Weight572.70 g/mol
Exact Mass572.28
IUPAC Name[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCCOc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1OC
InChIInChI=1S/C35H40O7/c1-5-34(36)41-23-9-7-6-8-22-40-32-21-12-27(25-33(32)38-4)11-10-24-39-30-17-13-28(14-18-30)29-15-19-31(20-16-29)42-35(37)26(2)3/h5,12-21,25H,1-2,6-11,22-24H2,3-4H3
InChIKeyWNPIWEDRFDSSLR-UHFFFAOYSA-N
XLogP7.52
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)propyl prop-2-enoate
CID 67718834
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
6-[4-[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]phenoxy]hexyl prop-2-enoate
CID 138636641
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
(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
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-[3-methoxy-4-[2-[4-(2-methylprop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] 2,2-dimethylpropanoate
CID 138636794
[4-[3-[3,5-bis(2-prop-2-enoyloxyethoxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118907751

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 118579779) is [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(CCCOc2ccc(-c3ccc(OC(=O)C(=C)C)cc3)cc2)cc1OC.
What is the InChIKey of [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WNPIWEDRFDSSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O7/c1-5-34(36)41-23-9-7-6-8-22-40-32-21-12-27(25-33(32)38-4)11-10-24-39-30-17-13-28(14-18-30)29-15-19-31(20-16-29)42-35(37)26(2)3/h5,12-21,25H,1-2,6-11,22-24H2,3-4H3.
What are the key properties of [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 572.70 g/mol, XLogP of 7.52, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[3-methoxy-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118579779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).