ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate

C20H25NO5 — CID 55992202

IUPACethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C2(C)Cc3ccccc3C(=O)O2)CCCCC1
InChIInChI=1S/C20H25NO5/c1-3-25-18(24)20(11-7-4-8-12-20)21-17(23)19(2)13-14-9-5-6-10-15(14)16(22)26-19/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,21,23)
InChIKeyDCCXQXDVNBJYAO-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.54
Rot. Bonds4

About ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate

ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 55992202) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID55992202
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(=O)C2(C)Cc3ccccc3C(=O)O2)CCCCC1
InChIInChI=1S/C20H25NO5/c1-3-25-18(24)20(11-7-4-8-12-20)21-17(23)19(2)13-14-9-5-6-10-15(14)16(22)26-19/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,21,23)
InChIKeyDCCXQXDVNBJYAO-UHFFFAOYSA-N
XLogP2.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate (CID 55992202) is ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1(NC(=O)C2(C)Cc3ccccc3C(=O)O2)CCCCC1.
What is the InChIKey of ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is DCCXQXDVNBJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-25-18(24)20(11-7-4-8-12-20)21-17(23)19(2)13-14-9-5-6-10-15(14)16(22)26-19/h5-6,9-10H,3-4,7-8,11-13H2,1-2H3,(H,21,23).
What are the key properties of ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate?
ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 55992202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).