methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate

C60H40O15 — CID 44542692

IUPACmethyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cc3c(Oc4ccc(C(=O)OC)cc4)cc4c(Oc5ccc(C(=O)OC)cc5)cc5c(Oc6ccc(C(=O)OC)cc6)cc6c(Oc7ccc(C(=O)OC)cc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C60H40O15/c1-66-56(61)31-6-16-36(17-7-31)71-46-26-42-48(73-38-20-10-33(11-21-38)58(63)68-3)28-44-50(75-40-24-14-35(15-25-40)60(65)70-5)30-45-49(74-39-22-12-34(13-23-39)59(64)69-4)29-43-47(72-37-18-8-32(9-19-37)57(62)67-2)27-41(46)51-52(42)54(44)55(45)53(43)51/h6-30H,1-5H3
InChIKeyRWKJKGRNSUMBFD-UHFFFAOYSA-N
MW1000.96 g/mol
LogP13.66
Rot. Bonds15

About methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate

methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate (PubChem CID 44542692) has the molecular formula C60H40O15 and a molecular weight of 1000.96 g/mol. Its IUPAC name is methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
PubChem CID44542692
Molecular FormulaC60H40O15
Molecular Weight1000.96 g/mol
Exact Mass1000.24
IUPAC Namemethyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cc3c(Oc4ccc(C(=O)OC)cc4)cc4c(Oc5ccc(C(=O)OC)cc5)cc5c(Oc6ccc(C(=O)OC)cc6)cc6c(Oc7ccc(C(=O)OC)cc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C60H40O15/c1-66-56(61)31-6-16-36(17-7-31)71-46-26-42-48(73-38-20-10-33(11-21-38)58(63)68-3)28-44-50(75-40-24-14-35(15-25-40)60(65)70-5)30-45-49(74-39-22-12-34(13-23-39)59(64)69-4)29-43-47(72-37-18-8-32(9-19-37)57(62)67-2)27-41(46)51-52(42)54(44)55(45)53(43)51/h6-30H,1-5H3
InChIKeyRWKJKGRNSUMBFD-UHFFFAOYSA-N
XLogP13.66
TPSA177.65 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.96
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate with MolForge

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Related Compounds

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methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
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methyl 4-(4-bromo-2-cyanophenoxy)benzoate
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methyl 4-(4-acetyl-2-fluorophenoxy)benzoate
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CID 3094623
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate?
The IUPAC name of methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate (CID 44542692) is methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate?
The canonical SMILES for methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate is COC(=O)c1ccc(Oc2cc3c(Oc4ccc(C(=O)OC)cc4)cc4c(Oc5ccc(C(=O)OC)cc5)cc5c(Oc6ccc(C(=O)OC)cc6)cc6c(Oc7ccc(C(=O)OC)cc7)cc2c2c6c5c4c32)cc1.
What is the InChIKey of methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate?
The InChIKey is RWKJKGRNSUMBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40O15/c1-66-56(61)31-6-16-36(17-7-31)71-46-26-42-48(73-38-20-10-33(11-21-38)58(63)68-3)28-44-50(75-40-24-14-35(15-25-40)60(65)70-5)30-45-49(74-39-22-12-34(13-23-39)59(64)69-4)29-43-47(72-37-18-8-32(9-19-37)57(62)67-2)27-41(46)51-52(42)54(44)55(45)53(43)51/h6-30H,1-5H3.
What are the key properties of methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate?
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate has a molecular weight of 1000.96 g/mol, XLogP of 13.66, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate is sourced from PubChem (CID 44542692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).