(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate

C72H13NO5 — CID 101007984

IUPAC(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C#N)cc(OC)c1OC
InChIInChI=1S/C72H13NO5/c1-75-9-4-8(5-10(76-2)70(9)77-3)6-11(74)78-72-68-61-53-41-33-24-15-13-12-14-18(15)27-34-32-23(14)25-21-16(12)19-20-17(13)22-26(24)39(41)47-45-31(22)29(20)37-36-28(19)30(21)44-46-38(25)40(32)52-54-42(34)43(35(27)33)55(53)64(68)63(54)66-59(52)57(46)60-50(44)48(36)56-49(37)51(45)62(58(47)61)69(72)65(56)67(60)71(66,72)7-73/h4-5H,6H2,1-3H3
InChIKeyDIBJXAOEAHGQNW-UHFFFAOYSA-N
MW971.90 g/mol
LogP17.59
Rot. Bonds6

About (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate

(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 101007984) has the molecular formula C72H13NO5 and a molecular weight of 971.90 g/mol. Its IUPAC name is (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID101007984
Molecular FormulaC72H13NO5
Molecular Weight971.90 g/mol
Exact Mass971.08
IUPAC Name(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C#N)cc(OC)c1OC
InChIInChI=1S/C72H13NO5/c1-75-9-4-8(5-10(76-2)70(9)77-3)6-11(74)78-72-68-61-53-41-33-24-15-13-12-14-18(15)27-34-32-23(14)25-21-16(12)19-20-17(13)22-26(24)39(41)47-45-31(22)29(20)37-36-28(19)30(21)44-46-38(25)40(32)52-54-42(34)43(35(27)33)55(53)64(68)63(54)66-59(52)57(46)60-50(44)48(36)56-49(37)51(45)62(58(47)61)69(72)65(56)67(60)71(66,72)7-73/h4-5H,6H2,1-3H3
InChIKeyDIBJXAOEAHGQNW-UHFFFAOYSA-N
XLogP17.59
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.90
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
(2-methoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8778510
(Z)-3-(2-methoxyethoxy)-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enenitrile
CID 70630051
(2,6-dichlorophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 2434345
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4528014
1-cyano-N-[(3,4,5-trimethoxyphenyl)methyl]formamide
CID 115172248
(3-cyano-4-imino-2-oxopentyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7648113
(3-nitrophenyl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 5191268
(2-chloro-4-cyano-6-ethoxyphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 8624286
3-oxo-5-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 602587
(4-phenylphenyl) 2-(3,4,5-trimethoxyphenyl)acetate
CID 7926501
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527

Frequently Asked Questions

What is the IUPAC name of (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate (CID 101007984) is (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C#N)cc(OC)c1OC.
What is the InChIKey of (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is DIBJXAOEAHGQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H13NO5/c1-75-9-4-8(5-10(76-2)70(9)77-3)6-11(74)78-72-68-61-53-41-33-24-15-13-12-14-18(15)27-34-32-23(14)25-21-16(12)19-20-17(13)22-26(24)39(41)47-45-31(22)29(20)37-36-28(19)30(21)44-46-38(25)40(32)52-54-42(34)43(35(27)33)55(53)64(68)63(54)66-59(52)57(46)60-50(44)48(36)56-49(37)51(45)62(58(47)61)69(72)65(56)67(60)71(66,72)7-73/h4-5H,6H2,1-3H3.
What are the key properties of (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate?
(2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 971.90 g/mol, XLogP of 17.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano(C60-Ih)[5,6]fulleren-1-yl) 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 101007984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).