[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate

C55H56O13 — CID 160882435

IUPAC[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
SMILESCCC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C28H28O7.C27H28O6/c1-4-19(2)26(29)34-18-17-33-24-13-11-23(12-14-24)28(31)35-25-15-9-21(10-16-25)20-5-7-22(8-6-20)27(30)32-3;1-4-19(2)26(28)32-18-17-31-24-13-9-22(10-14-24)27(29)33-25-15-7-21(8-16-25)20-5-11-23(30-3)12-6-20/h5-16,19H,4,17-18H2,1-3H3;5-16,19H,4,17-18H2,1-3H3
InChIKeySNFAPUJHGICWMP-UHFFFAOYSA-N
MW925.04 g/mol
LogP10.88
Rot. Bonds20

About [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate

[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 160882435) has the molecular formula C55H56O13 and a molecular weight of 925.04 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
PubChem CID160882435
Molecular FormulaC55H56O13
Molecular Weight925.04 g/mol
Exact Mass924.37
IUPAC Name[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
SMILESCCC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C28H28O7.C27H28O6/c1-4-19(2)26(29)34-18-17-33-24-13-11-23(12-14-24)28(31)35-25-15-9-21(10-16-25)20-5-7-22(8-6-20)27(30)32-3;1-4-19(2)26(28)32-18-17-31-24-13-9-22(10-14-24)27(29)33-25-15-7-21(8-16-25)20-5-11-23(30-3)12-6-20/h5-16,19H,4,17-18H2,1-3H3;5-16,19H,4,17-18H2,1-3H3
InChIKeySNFAPUJHGICWMP-UHFFFAOYSA-N
XLogP10.88
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.04
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
6-[4-(4-methoxyphenyl)phenoxy]hexyl 2-methylbutanoate
CID 22983350
ethene;[4-(2-methoxyethoxy)phenyl] 4-(2-methylbutoxy)benzoate;(4-methoxyphenyl) 4-(2-methylbutoxy)benzoate
CID 54378980
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 146200818
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate (CID 160882435) is [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate is CCC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.CCC(C)C(=O)OCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate?
The InChIKey is SNFAPUJHGICWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O7.C27H28O6/c1-4-19(2)26(29)34-18-17-33-24-13-11-23(12-14-24)28(31)35-25-15-9-21(10-16-25)20-5-7-22(8-6-20)27(30)32-3;1-4-19(2)26(28)32-18-17-31-24-13-9-22(10-14-24)27(29)33-25-15-7-21(8-16-25)20-5-11-23(30-3)12-6-20/h5-16,19H,4,17-18H2,1-3H3;5-16,19H,4,17-18H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate?
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 925.04 g/mol, XLogP of 10.88, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 160882435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).