methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate

C49H35BF2N4O8 — CID 177441365

IUPACmethyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)/C=C(\OB(F)F)c3ccc(-c4cc(C(=O)OC)cc(-c5ccc(C(=O)c6ccccc6)[nH]5)c4)[nH]3)[nH]2)cc(-c2ccc(C(=O)c3ccccc3)[nH]2)c1
InChIInChI=1S/C49H35BF2N4O8/c1-62-48(60)34-23-30(21-32(25-34)38-15-19-42(55-38)46(58)28-9-5-3-6-10-28)36-13-17-40(53-36)44(57)27-45(64-50(51)52)41-18-14-37(54-41)31-22-33(26-35(24-31)49(61)63-2)39-16-20-43(56-39)47(59)29-11-7-4-8-12-29/h3-27,53-56H,1-2H3/b45-27-
InChIKeyYVYUQEUXLRJMAT-VNAFTJRNSA-N
MW856.65 g/mol
LogP9.87
Rot. Bonds15

About methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate

methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate (PubChem CID 177441365) has the molecular formula C49H35BF2N4O8 and a molecular weight of 856.65 g/mol. Its IUPAC name is methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate
PubChem CID177441365
Molecular FormulaC49H35BF2N4O8
Molecular Weight856.65 g/mol
Exact Mass856.25
IUPAC Namemethyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(=O)/C=C(\OB(F)F)c3ccc(-c4cc(C(=O)OC)cc(-c5ccc(C(=O)c6ccccc6)[nH]5)c4)[nH]3)[nH]2)cc(-c2ccc(C(=O)c3ccccc3)[nH]2)c1
InChIInChI=1S/C49H35BF2N4O8/c1-62-48(60)34-23-30(21-32(25-34)38-15-19-42(55-38)46(58)28-9-5-3-6-10-28)36-13-17-40(53-36)44(57)27-45(64-50(51)52)41-18-14-37(54-41)31-22-33(26-35(24-31)49(61)63-2)39-16-20-43(56-39)47(59)29-11-7-4-8-12-29/h3-27,53-56H,1-2H3/b45-27-
InChIKeyYVYUQEUXLRJMAT-VNAFTJRNSA-N
XLogP9.87
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.65
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

(Z)-3-(4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2,5,7(20),8,10(19),11,13(18),14,16,22-undecaen-3-yl)-3-difluoroboranyloxy-1-(5-phenyl-1H-pyrrol-2-yl)prop-2-en-1-one
CID 139262274
(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
4-difluoroboranyloxy-4-phenylbut-3-en-2-one
CID 4055882
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
methyl 3-fluoro-5-(6-sulfanylidene-1H-pyridin-2-yl)benzoate
CID 106522924
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
methyl 3-[5-(1-methylpyridin-1-ium-3-yl)-1H-pyrrol-2-yl]benzoate
CID 132915371
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate (CID 177441365) is methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate is COC(=O)c1cc(-c2ccc(C(=O)/C=C(\OB(F)F)c3ccc(-c4cc(C(=O)OC)cc(-c5ccc(C(=O)c6ccccc6)[nH]5)c4)[nH]3)[nH]2)cc(-c2ccc(C(=O)c3ccccc3)[nH]2)c1.
What is the InChIKey of methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate?
The InChIKey is YVYUQEUXLRJMAT-VNAFTJRNSA-N. The full InChI is InChI=1S/C49H35BF2N4O8/c1-62-48(60)34-23-30(21-32(25-34)38-15-19-42(55-38)46(58)28-9-5-3-6-10-28)36-13-17-40(53-36)44(57)27-45(64-50(51)52)41-18-14-37(54-41)31-22-33(26-35(24-31)49(61)63-2)39-16-20-43(56-39)47(59)29-11-7-4-8-12-29/h3-27,53-56H,1-2H3/b45-27-.
What are the key properties of methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate?
methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate has a molecular weight of 856.65 g/mol, XLogP of 9.87, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-benzoyl-1H-pyrrol-2-yl)-5-[5-[(Z)-3-[5-[3-(5-benzoyl-1H-pyrrol-2-yl)-5-methoxycarbonylphenyl]-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-1H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 177441365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).