[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate

C33H38O8 — CID 170546232

IUPAC[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCCCC)cc3)cc2C)cc1
InChIInChI=1S/C33H38O8/c1-5-6-7-8-19-36-28-13-15-29(16-14-28)39-23-40-30-17-18-31(25(4)22-30)41-33(35)26-9-11-27(12-10-26)37-20-21-38-32(34)24(2)3/h9-18,22H,2,5-8,19-21,23H2,1,3-4H3
InChIKeyMVHDDOLENOBMSS-UHFFFAOYSA-N
MW562.66 g/mol
LogP7.09
Rot. Bonds17

About [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate

[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate (PubChem CID 170546232) has the molecular formula C33H38O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate.

Molecular Properties

Compound Name[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
PubChem CID170546232
Molecular FormulaC33H38O8
Molecular Weight562.66 g/mol
Exact Mass562.26
IUPAC Name[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCCCC)cc3)cc2C)cc1
InChIInChI=1S/C33H38O8/c1-5-6-7-8-19-36-28-13-15-29(16-14-28)39-23-40-30-17-18-31(25(4)22-30)41-33(35)26-9-11-27(12-10-26)37-20-21-38-32(34)24(2)3/h9-18,22H,2,5-8,19-21,23H2,1,3-4H3
InChIKeyMVHDDOLENOBMSS-UHFFFAOYSA-N
XLogP7.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-pentoxyphenyl) 4-(2-methylprop-2-enoyloxymethoxy)benzoate
CID 118027469
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154625022
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
The IUPAC name of [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate (CID 170546232) is [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate.
What is the SMILES notation for [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
The canonical SMILES for [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate is C=C(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(OCOc3ccc(OCCCCCC)cc3)cc2C)cc1.
What is the InChIKey of [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
The InChIKey is MVHDDOLENOBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O8/c1-5-6-7-8-19-36-28-13-15-29(16-14-28)39-23-40-30-17-18-31(25(4)22-30)41-33(35)26-9-11-27(12-10-26)37-20-21-38-32(34)24(2)3/h9-18,22H,2,5-8,19-21,23H2,1,3-4H3.
What are the key properties of [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate?
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate has a molecular weight of 562.66 g/mol, XLogP of 7.09, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate is sourced from PubChem (CID 170546232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).