[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C35H42O7 — CID 59386505

IUPAC[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H42O7/c1-3-5-6-9-24-39-31-20-22-32(23-21-31)41-27-28-12-16-33(17-13-28)42-35(37)29-14-18-30(19-15-29)38-25-10-7-8-11-26-40-34(36)4-2/h4,12-23H,2-3,5-11,24-27H2,1H3
InChIKeyRWTPQYGNVOWEDS-UHFFFAOYSA-N
MW574.71 g/mol
LogP8.11
Rot. Bonds20

About [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 59386505) has the molecular formula C35H42O7 and a molecular weight of 574.71 g/mol. Its IUPAC name is [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID59386505
Molecular FormulaC35H42O7
Molecular Weight574.71 g/mol
Exact Mass574.29
IUPAC Name[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C35H42O7/c1-3-5-6-9-24-39-31-20-22-32(23-21-31)41-27-28-12-16-33(17-13-28)42-35(37)29-14-18-30(19-15-29)38-25-10-7-8-11-26-40-34(36)4-2/h4,12-23H,2-3,5-11,24-27H2,1H3
InChIKeyRWTPQYGNVOWEDS-UHFFFAOYSA-N
XLogP8.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 58.11
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'}

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Related Compounds

[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
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
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
CID 118528805
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 59386505) is [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is RWTPQYGNVOWEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O7/c1-3-5-6-9-24-39-31-20-22-32(23-21-31)41-27-28-12-16-33(17-13-28)42-35(37)29-14-18-30(19-15-29)38-25-10-7-8-11-26-40-34(36)4-2/h4,12-23H,2-3,5-11,24-27H2,1H3.
What are the key properties of [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 574.71 g/mol, XLogP of 8.11, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 59386505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).