methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate

C26H30N2O8 — CID 1121702

IUPACmethyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCOCCN(C(=O)c2ccccc2C(=O)OC)CCOCC1
InChIInChI=1S/C26H30N2O8/c1-33-25(31)21-9-5-3-7-19(21)23(29)27-11-15-35-17-13-28(14-18-36-16-12-27)24(30)20-8-4-6-10-22(20)26(32)34-2/h3-10H,11-18H2,1-2H3
InChIKeyFHIWMHYWQYGJKR-UHFFFAOYSA-N
MW498.53 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate

methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate (PubChem CID 1121702) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate
PubChem CID1121702
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Namemethyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1CCOCCN(C(=O)c2ccccc2C(=O)OC)CCOCC1
InChIInChI=1S/C26H30N2O8/c1-33-25(31)21-9-5-3-7-19(21)23(29)27-11-15-35-17-13-28(14-18-36-16-12-27)24(30)20-8-4-6-10-22(20)26(32)34-2/h3-10H,11-18H2,1-2H3
InChIKeyFHIWMHYWQYGJKR-UHFFFAOYSA-N
XLogP1.89
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate?
The IUPAC name of methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate (CID 1121702) is methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate?
The canonical SMILES for methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1CCOCCN(C(=O)c2ccccc2C(=O)OC)CCOCC1.
What is the InChIKey of methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate?
The InChIKey is FHIWMHYWQYGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-33-25(31)21-9-5-3-7-19(21)23(29)27-11-15-35-17-13-28(14-18-36-16-12-27)24(30)20-8-4-6-10-22(20)26(32)34-2/h3-10H,11-18H2,1-2H3.
What are the key properties of methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate?
methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate has a molecular weight of 498.53 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(2-methoxycarbonylbenzoyl)-1,7-dioxa-4,10-diazacyclododecane-4-carbonyl]benzoate is sourced from PubChem (CID 1121702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).