[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate

C56H58O10 — CID 101385506

IUPAC[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C2=C(c3ccc(OC(=O)C(C)C)cc3)C(C)(c3ccc(OC(=O)C(C)C)cc3)C(c3ccc(OC(=O)C(C)C)cc3)=C2c2ccc(OC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C56H58O10/c1-32(2)51(57)62-42-22-12-37(13-23-42)47-48(38-14-24-43(25-15-38)63-52(58)33(3)4)50(40-18-28-45(29-19-40)65-54(60)35(7)8)56(11,41-20-30-46(31-21-41)66-55(61)36(9)10)49(47)39-16-26-44(27-17-39)64-53(59)34(5)6/h12-36H,1-11H3
InChIKeyAFYYGXYKLVXWCH-UHFFFAOYSA-N
MW891.07 g/mol
LogP11.99
Rot. Bonds15

About [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate

[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate (PubChem CID 101385506) has the molecular formula C56H58O10 and a molecular weight of 891.07 g/mol. Its IUPAC name is [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate
PubChem CID101385506
Molecular FormulaC56H58O10
Molecular Weight891.07 g/mol
Exact Mass890.40
IUPAC Name[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(C2=C(c3ccc(OC(=O)C(C)C)cc3)C(C)(c3ccc(OC(=O)C(C)C)cc3)C(c3ccc(OC(=O)C(C)C)cc3)=C2c2ccc(OC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C56H58O10/c1-32(2)51(57)62-42-22-12-37(13-23-42)47-48(38-14-24-43(25-15-38)63-52(58)33(3)4)50(40-18-28-45(29-19-40)65-54(60)35(7)8)56(11,41-20-30-46(31-21-41)66-55(61)36(9)10)49(47)39-16-26-44(27-17-39)64-53(59)34(5)6/h12-36H,1-11H3
InChIKeyAFYYGXYKLVXWCH-UHFFFAOYSA-N
XLogP11.99
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.07
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[3-methyl-2,3,4,5-tetrakis[4-(3-methylbutanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 3-methylbutanoate
CID 101385509
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
(4-aminophenyl) 2-methylpropanoate;hydrochloride
CID 174366284
[4-[2,3,4,5-tetramethyl-1-(4-propan-2-yloxyphenyl)cyclopentyl]phenyl] 2-methylpropanoate
CID 126492563
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
[3,5-bis[[4-(2-methylpropanoyloxy)benzoyl]oxy]phenyl] 4-(2-methylpropanoyloxy)benzoate
CID 118041943
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
[4-(pyridin-4-yldiazenyl)phenyl] 2-methylpropanoate
CID 170432505
cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
CID 159283799

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate (CID 101385506) is [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(C2=C(c3ccc(OC(=O)C(C)C)cc3)C(C)(c3ccc(OC(=O)C(C)C)cc3)C(c3ccc(OC(=O)C(C)C)cc3)=C2c2ccc(OC(=O)C(C)C)cc2)cc1.
What is the InChIKey of [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate?
The InChIKey is AFYYGXYKLVXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58O10/c1-32(2)51(57)62-42-22-12-37(13-23-42)47-48(38-14-24-43(25-15-38)63-52(58)33(3)4)50(40-18-28-45(29-19-40)65-54(60)35(7)8)56(11,41-20-30-46(31-21-41)66-55(61)36(9)10)49(47)39-16-26-44(27-17-39)64-53(59)34(5)6/h12-36H,1-11H3.
What are the key properties of [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate?
[4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate has a molecular weight of 891.07 g/mol, XLogP of 11.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-2,3,4,5-tetrakis[4-(2-methylpropanoyloxy)phenyl]cyclopenta-1,4-dien-1-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 101385506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).