[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate

C48H48O10 — CID 172692628

IUPAC[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc6c(c5CC)C(=O)OC6=O)c(C)c4)CCCCCCCCCCC3)cc2C)ccc2c1C(=O)OC2=O
InChIInChI=1S/C48H48O10/c1-5-32-34(18-20-36-40(32)46(53)57-44(36)51)42(49)55-38-22-16-30(26-28(38)3)48(24-14-12-10-8-7-9-11-13-15-25-48)31-17-23-39(29(4)27-31)56-43(50)35-19-21-37-41(33(35)6-2)47(54)58-45(37)52/h16-23,26-27H,5-15,24-25H2,1-4H3
InChIKeyBWUBSHXCEOPNDF-UHFFFAOYSA-N
MW784.90 g/mol
LogP10.08
Rot. Bonds8

About [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate

[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 172692628) has the molecular formula C48H48O10 and a molecular weight of 784.90 g/mol. Its IUPAC name is [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID172692628
Molecular FormulaC48H48O10
Molecular Weight784.90 g/mol
Exact Mass784.32
IUPAC Name[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCCc1c(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc6c(c5CC)C(=O)OC6=O)c(C)c4)CCCCCCCCCCC3)cc2C)ccc2c1C(=O)OC2=O
InChIInChI=1S/C48H48O10/c1-5-32-34(18-20-36-40(32)46(53)57-44(36)51)42(49)55-38-22-16-30(26-28(38)3)48(24-14-12-10-8-7-9-11-13-15-25-48)31-17-23-39(29(4)27-31)56-43(50)35-19-21-37-41(33(35)6-2)47(54)58-45(37)52/h16-23,26-27H,5-15,24-25H2,1-4H3
InChIKeyBWUBSHXCEOPNDF-UHFFFAOYSA-N
XLogP10.08
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
CID 23547410
2-methyl-1-(2-methylbutan-2-yloxy)-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]benzene
CID 139394289
[4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate
CID 90295507
1-O-[2-methyl-4-[1-[3-methyl-4-(2-methylbutan-2-yl)phenyl]cyclohexyl]phenyl] 5-O-(3-methylpentan-3-yl) 4,4-diethyl-2,2-dimethylpentanedioate
CID 89147101
2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclooctyl]phenoxy]ethanol
CID 21257839
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
2-[2-ethyl-4-[1-[3-ethyl-4-(2-hydroxyethoxy)phenyl]cyclohexyl]phenoxy]ethanol
CID 18618779
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)butan-2-yl]-2-methylbenzene;1-methoxy-4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylbenzene
CID 167577887
5-[6-(1,3-dioxo-2-benzofuran-5-yl)-6-bicyclo[9.1.0]dodecanyl]-2-benzofuran-1,3-dione
CID 170361369
[1-hydroxy-3-[4-[1-[4-(3-hydroxy-3-prop-2-enoyloxypropoxy)-3-methylphenyl]cyclohexyl]-2-methylphenoxy]propyl] prop-2-enoate
CID 102581574

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate (CID 172692628) is [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate is CCc1c(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc6c(c5CC)C(=O)OC6=O)c(C)c4)CCCCCCCCCCC3)cc2C)ccc2c1C(=O)OC2=O.
What is the InChIKey of [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is BWUBSHXCEOPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48O10/c1-5-32-34(18-20-36-40(32)46(53)57-44(36)51)42(49)55-38-22-16-30(26-28(38)3)48(24-14-12-10-8-7-9-11-13-15-25-48)31-17-23-39(29(4)27-31)56-43(50)35-19-21-37-41(33(35)6-2)47(54)58-45(37)52/h16-23,26-27H,5-15,24-25H2,1-4H3.
What are the key properties of [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 784.90 g/mol, XLogP of 10.08, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-ethyl-1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-methylphenyl]cyclododecyl]-2-methylphenyl] 4-ethyl-1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 172692628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).