ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

C37H35BF2N4O10S2 — CID 166611331

IUPACethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(Oc3nc(SC)ncc3C(=O)OCC)c(OC)c2)OB(F)F)cc1OC
InChIInChI=1S/C37H35BF2N4O10S2/c1-7-50-34(46)26-20-41-36(55-5)43-32(26)52-28-15-11-22(17-30(28)48-3)9-13-24(45)19-25(54-38(39)40)14-10-23-12-16-29(31(18-23)49-4)53-33-27(35(47)51-8-2)21-42-37(44-33)56-6/h9-21H,7-8H2,1-6H3/b13-9+,14-10+,25-19-
InChIKeyDVDWXJAMGCYDKG-LFSOENINSA-N
MW808.65 g/mol
LogP7.79
Rot. Bonds19

About ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 166611331) has the molecular formula C37H35BF2N4O10S2 and a molecular weight of 808.65 g/mol. Its IUPAC name is ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID166611331
Molecular FormulaC37H35BF2N4O10S2
Molecular Weight808.65 g/mol
Exact Mass808.19
IUPAC Nameethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(Oc3nc(SC)ncc3C(=O)OCC)c(OC)c2)OB(F)F)cc1OC
InChIInChI=1S/C37H35BF2N4O10S2/c1-7-50-34(46)26-20-41-36(55-5)43-32(26)52-28-15-11-22(17-30(28)48-3)9-13-24(45)19-25(54-38(39)40)14-10-23-12-16-29(31(18-23)49-4)53-33-27(35(47)51-8-2)21-42-37(44-33)56-6/h9-21H,7-8H2,1-6H3/b13-9+,14-10+,25-19-
InChIKeyDVDWXJAMGCYDKG-LFSOENINSA-N
XLogP7.79
TPSA167.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.65
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

(1E,4Z,6E)-1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]-5-difluoroboranyloxyhepta-1,4,6-trien-3-one
CID 156597810
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 4-[(4-methoxyphenyl)methoxy]-2-methylsulfanylpyrimidine-5-carboxylate
CID 22125138
ethyl 2-methylsulfanyl-4-quinolin-8-yloxypyrimidine-5-carboxylate
CID 4561647
ethyl 3-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methoxyphenyl]prop-2-enoate
CID 141450461
ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
(E)-3-(3,4-dimethoxyphenyl)-N-(2-ethoxy-4,6-dimethylpyrimidin-5-yl)prop-2-enamide
CID 122355888
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-5-phenylthiophene-3-carboxylate
CID 4602027
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate (CID 166611331) is ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Oc1ccc(/C=C/C(=O)/C=C(/C=C/c2ccc(Oc3nc(SC)ncc3C(=O)OCC)c(OC)c2)OB(F)F)cc1OC.
What is the InChIKey of ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is DVDWXJAMGCYDKG-LFSOENINSA-N. The full InChI is InChI=1S/C37H35BF2N4O10S2/c1-7-50-34(46)26-20-41-36(55-5)43-32(26)52-28-15-11-22(17-30(28)48-3)9-13-24(45)19-25(54-38(39)40)14-10-23-12-16-29(31(18-23)49-4)53-33-27(35(47)51-8-2)21-42-37(44-33)56-6/h9-21H,7-8H2,1-6H3/b13-9+,14-10+,25-19-.
What are the key properties of ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 808.65 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1E,3Z,6E)-3-difluoroboranyloxy-7-[4-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)oxy-3-methoxyphenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 166611331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).