deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate

C85H93F2N13O23 — CID 160964940

IUPACdeuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate
SMILESCCN1C(=O)C(C)Cc2c(C(=O)OC)cccc21.CCn1c(=O)c(C)nc2cccc(C(=O)OC)c21.COC(=O)C(C)=O.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc2[nH]c(=O)c(C)nc12.COC(=O)c1cccc2[nH]c(=O)c(C)nc12.COC(=O)c1cccc2nc(C)c(=O)[nH]c12.COC(=O)c1cccc2nc(C)c(=O)[nH]c12.[2H]CF.[2H]CF
InChIInChI=1S/C14H17NO3.C13H14N2O3.4C11H10N2O3.C8H10N2O2.C4H6O3.2CH3F/c1-4-15-12-7-5-6-10(14(17)18-3)11(12)8-9(2)13(15)16;1-4-15-11-9(13(17)18-3)6-5-7-10(11)14-8(2)12(15)16;2*1-6-10(14)13-8-5-3-4-7(9(8)12-6)11(15)16-2;2*1-6-10(14)13-9-7(11(15)16-2)4-3-5-8(9)12-6;1-12-8(11)5-3-2-4-6(9)7(5)10;1-3(5)4(6)7-2;2*1-2/h5-7,9H,4,8H2,1-3H3;5-7H,4H2,1-3H3;4*3-5H,1-2H3,(H,13,14);2-4H,9-10H2,1H3;1-2H3;2*1H3/i;;;;;;;;2*1D
InChIKeySXMNMHQNFXURKV-DWIKEXQGSA-N
MW1704.76 g/mol
LogP9.16
Rot. Bonds10

About deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate

deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate (PubChem CID 160964940) has the molecular formula C85H93F2N13O23 and a molecular weight of 1704.76 g/mol. Its IUPAC name is deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate.

Molecular Properties

Compound Namedeuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate
PubChem CID160964940
Molecular FormulaC85H93F2N13O23
Molecular Weight1704.76 g/mol
Exact Mass1703.66
IUPAC Namedeuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate
SMILESCCN1C(=O)C(C)Cc2c(C(=O)OC)cccc21.CCn1c(=O)c(C)nc2cccc(C(=O)OC)c21.COC(=O)C(C)=O.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc2[nH]c(=O)c(C)nc12.COC(=O)c1cccc2[nH]c(=O)c(C)nc12.COC(=O)c1cccc2nc(C)c(=O)[nH]c12.COC(=O)c1cccc2nc(C)c(=O)[nH]c12.[2H]CF.[2H]CF
InChIInChI=1S/C14H17NO3.C13H14N2O3.4C11H10N2O3.C8H10N2O2.C4H6O3.2CH3F/c1-4-15-12-7-5-6-10(14(17)18-3)11(12)8-9(2)13(15)16;1-4-15-11-9(13(17)18-3)6-5-7-10(11)14-8(2)12(15)16;2*1-6-10(14)13-8-5-3-4-7(9(8)12-6)11(15)16-2;2*1-6-10(14)13-9-7(11(15)16-2)4-3-5-8(9)12-6;1-12-8(11)5-3-2-4-6(9)7(5)10;1-3(5)4(6)7-2;2*1-2/h5-7,9H,4,8H2,1-3H3;5-7H,4H2,1-3H3;4*3-5H,1-2H3,(H,13,14);2-4H,9-10H2,1H3;1-2H3;2*1H3/i;;;;;;;;2*1D
InChIKeySXMNMHQNFXURKV-DWIKEXQGSA-N
XLogP9.16
TPSA517.71 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.76
LogP ≤ 59.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate?
The IUPAC name of deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate (CID 160964940) is deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate.
What is the SMILES notation for deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate?
The canonical SMILES for deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate is CCN1C(=O)C(C)Cc2c(C(=O)OC)cccc21.CCn1c(=O)c(C)nc2cccc(C(=O)OC)c21.COC(=O)C(C)=O.COC(=O)c1cccc(N)c1N.COC(=O)c1cccc2[nH]c(=O)c(C)nc12.COC(=O)c1cccc2[nH]c(=O)c(C)nc12.COC(=O)c1cccc2nc(C)c(=O)[nH]c12.COC(=O)c1cccc2nc(C)c(=O)[nH]c12.[2H]CF.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate?
The InChIKey is SXMNMHQNFXURKV-DWIKEXQGSA-N. The full InChI is InChI=1S/C14H17NO3.C13H14N2O3.4C11H10N2O3.C8H10N2O2.C4H6O3.2CH3F/c1-4-15-12-7-5-6-10(14(17)18-3)11(12)8-9(2)13(15)16;1-4-15-11-9(13(17)18-3)6-5-7-10(11)14-8(2)12(15)16;2*1-6-10(14)13-8-5-3-4-7(9(8)12-6)11(15)16-2;2*1-6-10(14)13-9-7(11(15)16-2)4-3-5-8(9)12-6;1-12-8(11)5-3-2-4-6(9)7(5)10;1-3(5)4(6)7-2;2*1-2/h5-7,9H,4,8H2,1-3H3;5-7H,4H2,1-3H3;4*3-5H,1-2H3,(H,13,14);2-4H,9-10H2,1H3;1-2H3;2*1H3/i;;;;;;;;2*1D.
What are the key properties of deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate?
deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate has a molecular weight of 1704.76 g/mol, XLogP of 9.16, 10 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;methyl 2,3-diaminobenzoate;methyl 1-ethyl-3-methyl-2-oxo-3,4-dihydroquinoline-5-carboxylate;methyl 4-ethyl-2-methyl-3-oxoquinoxaline-5-carboxylate;bis(methyl 2-methyl-3-oxo-4H-quinoxaline-5-carboxylate);bis(methyl 3-methyl-2-oxo-1H-quinoxaline-5-carboxylate);methyl 2-oxopropanoate is sourced from PubChem (CID 160964940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).