carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate

C52H56Cl2F2N6O24 — CID 172580839

IUPACcarbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(COC(=O)c2cccc(F)c2)O1.COC(CCn1ccc(=O)[nH]c1=O)COC(=O)c1ccccc1F.O=C(O)O.O=C(O)O.O=C(O)O.O=C(OCC1CCC(n2ccc(=O)[nH]c2=O)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19FN2O5.C16H14Cl2N2O5.C16H17FN2O5.3CH2O3/c1-19-15(22)7-8-20(11-21)16-6-5-14(25-16)10-24-17(23)12-3-2-4-13(18)9-12;17-10-5-9(6-11(18)7-10)15(22)24-8-12-1-2-14(25-12)20-4-3-13(21)19-16(20)23;1-23-11(6-8-19-9-7-14(20)18-16(19)22)10-24-15(21)12-4-2-3-5-13(12)17;3*2-1(3)4/h2-4,7-9,11,14,16H,5-6,10H2,1H3,(H,19,22);3-7,12,14H,1-2,8H2,(H,19,21,23);2-5,7,9,11H,6,8,10H2,1H3,(H,18,20,22);3*(H2,2,3,4)/b8-7-;;;;;
InChIKeyBCRNILRHWUFZOX-OLTFPPTJSA-N
MW1257.94 g/mol
LogP5.19
Rot. Bonds18

About carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate

carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate (PubChem CID 172580839) has the molecular formula C52H56Cl2F2N6O24 and a molecular weight of 1257.94 g/mol. Its IUPAC name is carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate.

Molecular Properties

Compound Namecarbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate
PubChem CID172580839
Molecular FormulaC52H56Cl2F2N6O24
Molecular Weight1257.94 g/mol
Exact Mass1256.27
IUPAC Namecarbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(COC(=O)c2cccc(F)c2)O1.COC(CCn1ccc(=O)[nH]c1=O)COC(=O)c1ccccc1F.O=C(O)O.O=C(O)O.O=C(O)O.O=C(OCC1CCC(n2ccc(=O)[nH]c2=O)O1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19FN2O5.C16H14Cl2N2O5.C16H17FN2O5.3CH2O3/c1-19-15(22)7-8-20(11-21)16-6-5-14(25-16)10-24-17(23)12-3-2-4-13(18)9-12;17-10-5-9(6-11(18)7-10)15(22)24-8-12-1-2-14(25-12)20-4-3-13(21)19-16(20)23;1-23-11(6-8-19-9-7-14(20)18-16(19)22)10-24-15(21)12-4-2-3-5-13(12)17;3*2-1(3)4/h2-4,7-9,11,14,16H,5-6,10H2,1H3,(H,19,22);3-7,12,14H,1-2,8H2,(H,19,21,23);2-5,7,9,11H,6,8,10H2,1H3,(H,18,20,22);3*(H2,2,3,4)/b8-7-;;;;;
InChIKeyBCRNILRHWUFZOX-OLTFPPTJSA-N
XLogP5.19
TPSA438.31 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.94
LogP ≤ 55.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate with MolForge

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Related Compounds

[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-chlorobenzoate
CID 171528800
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methyloxolane-2-carboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl cyclohexanecarboxylate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylcyclohexane-1-carboxylate
CID 172580515
[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
CID 172580563
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] cyclohexanecarboxylate
CID 172580558
2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetaldehyde;methoxymethane
CID 178082508
[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-methoxyacetate
CID 172580838
benzyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]amino]propanoate
CID 144948853
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-2-methoxybutyl] 3-chlorobenzoate
CID 164882176
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-diethoxy-hydroxyphosphanium
CID 172580649
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-propan-2-yloxycyclohexane-1-carboxylate
CID 172580603

Frequently Asked Questions

What is the IUPAC name of carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate (CID 172580839) is carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate is CNC(=O)/C=C\N(C=O)C1CCC(COC(=O)c2cccc(F)c2)O1.COC(CCn1ccc(=O)[nH]c1=O)COC(=O)c1ccccc1F.O=C(O)O.O=C(O)O.O=C(O)O.O=C(OCC1CCC(n2ccc(=O)[nH]c2=O)O1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate?
The InChIKey is BCRNILRHWUFZOX-OLTFPPTJSA-N. The full InChI is InChI=1S/C17H19FN2O5.C16H14Cl2N2O5.C16H17FN2O5.3CH2O3/c1-19-15(22)7-8-20(11-21)16-6-5-14(25-16)10-24-17(23)12-3-2-4-13(18)9-12;17-10-5-9(6-11(18)7-10)15(22)24-8-12-1-2-14(25-12)20-4-3-13(21)19-16(20)23;1-23-11(6-8-19-9-7-14(20)18-16(19)22)10-24-15(21)12-4-2-3-5-13(12)17;3*2-1(3)4/h2-4,7-9,11,14,16H,5-6,10H2,1H3,(H,19,22);3-7,12,14H,1-2,8H2,(H,19,21,23);2-5,7,9,11H,6,8,10H2,1H3,(H,18,20,22);3*(H2,2,3,4)/b8-7-;;;;;.
What are the key properties of carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate?
carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate has a molecular weight of 1257.94 g/mol, XLogP of 5.19, 18 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;[4-(2,4-dioxopyrimidin-1-yl)-2-methoxybutyl] 2-fluorobenzoate;[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 3,5-dichlorobenzoate;[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 3-fluorobenzoate is sourced from PubChem (CID 172580839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).