[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate

C30H32O6 — CID 90048613

IUPAC[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H32O6/c1-2-29(32)35-22-6-4-3-5-21-34-27-17-9-23(10-18-27)7-8-24-11-19-28(20-12-24)36-30(33)25-13-15-26(31)16-14-25/h2,9-20,31H,1,3-8,21-22H2
InChIKeyXWCYUPUUDYEEKT-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.07
Rot. Bonds14

About [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate

[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate (PubChem CID 90048613) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
PubChem CID90048613
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C30H32O6/c1-2-29(32)35-22-6-4-3-5-21-34-27-17-9-23(10-18-27)7-8-24-11-19-28(20-12-24)36-30(33)25-13-15-26(31)16-14-25/h2,9-20,31H,1,3-8,21-22H2
InChIKeyXWCYUPUUDYEEKT-UHFFFAOYSA-N
XLogP6.07
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
CID 159606520
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[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
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate (CID 90048613) is [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate is C=CC(=O)OCCCCCCOc1ccc(CCc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate?
The InChIKey is XWCYUPUUDYEEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-2-29(32)35-22-6-4-3-5-21-34-27-17-9-23(10-18-27)7-8-24-11-19-28(20-12-24)36-30(33)25-13-15-26(31)16-14-25/h2,9-20,31H,1,3-8,21-22H2.
What are the key properties of [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate?
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate has a molecular weight of 488.58 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 90048613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).