methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate

C24H22ClNO6 — CID 139052400

IUPACmethyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41C(=O)N(CCCl)C(=O)C12C3C4C1C1C2C3C41C(=O)OC
InChIInChI=1S/C24H22ClNO6/c1-31-19(29)23-11-5-12(23)7-13(23)6(11)21(5,7)17(27)26(4-3-25)18(28)22-8-14-9(22)16-10(22)15(8)24(14,16)20(30)32-2/h5-16H,3-4H2,1-2H3
InChIKeyCCYANIAHAASGBH-UHFFFAOYSA-N
MW455.89 g/mol
LogP0.40
Rot. Bonds6

About methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate

methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate (PubChem CID 139052400) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate
PubChem CID139052400
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Namemethyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41C(=O)N(CCCl)C(=O)C12C3C4C1C1C2C3C41C(=O)OC
InChIInChI=1S/C24H22ClNO6/c1-31-19(29)23-11-5-12(23)7-13(23)6(11)21(5,7)17(27)26(4-3-25)18(28)22-8-14-9(22)16-10(22)15(8)24(14,16)20(30)32-2/h5-16H,3-4H2,1-2H3
InChIKeyCCYANIAHAASGBH-UHFFFAOYSA-N
XLogP0.40
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate?
The IUPAC name of methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate (CID 139052400) is methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate?
The canonical SMILES for methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41C(=O)N(CCCl)C(=O)C12C3C4C1C1C2C3C41C(=O)OC.
What is the InChIKey of methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate?
The InChIKey is CCYANIAHAASGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-31-19(29)23-11-5-12(23)7-13(23)6(11)21(5,7)17(27)26(4-3-25)18(28)22-8-14-9(22)16-10(22)15(8)24(14,16)20(30)32-2/h5-16H,3-4H2,1-2H3.
What are the key properties of methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate?
methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate has a molecular weight of 455.89 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate is sourced from PubChem (CID 139052400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).