2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate

C50H45BrN2O5 — CID 163601737

IUPAC2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate
SMILESCCOC(=O)/C=C(\Nc1ccccc1)c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.O=C(CBr)c1ccccc1
InChIInChI=1S/C25H21NO2.C17H17NO2.C8H7BrO/c1-2-28-25(27)22-18-23(19-12-6-3-7-13-19)26(21-16-10-5-11-17-21)24(22)20-14-8-4-9-15-20;1-2-20-17(19)13-16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;9-6-8(10)7-4-2-1-3-5-7/h3-18H,2H2,1H3;3-13,18H,2H2,1H3;1-5H,6H2/b;16-13-;
InChIKeyGYFUEVCTUOCQEL-IZYDDMKMSA-N
MW833.82 g/mol
LogP11.95
Rot. Bonds12

About 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate

2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate (PubChem CID 163601737) has the molecular formula C50H45BrN2O5 and a molecular weight of 833.82 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate
PubChem CID163601737
Molecular FormulaC50H45BrN2O5
Molecular Weight833.82 g/mol
Exact Mass832.25
IUPAC Name2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate
SMILESCCOC(=O)/C=C(\Nc1ccccc1)c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.O=C(CBr)c1ccccc1
InChIInChI=1S/C25H21NO2.C17H17NO2.C8H7BrO/c1-2-28-25(27)22-18-23(19-12-6-3-7-13-19)26(21-16-10-5-11-17-21)24(22)20-14-8-4-9-15-20;1-2-20-17(19)13-16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;9-6-8(10)7-4-2-1-3-5-7/h3-18H,2H2,1H3;3-13,18H,2H2,1H3;1-5H,6H2/b;16-13-;
InChIKeyGYFUEVCTUOCQEL-IZYDDMKMSA-N
XLogP11.95
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.82
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate?
The IUPAC name of 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate (CID 163601737) is 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate.
What is the SMILES notation for 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate?
The canonical SMILES for 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate is CCOC(=O)/C=C(\Nc1ccccc1)c1ccccc1.CCOC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.O=C(CBr)c1ccccc1.
What is the InChIKey of 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate?
The InChIKey is GYFUEVCTUOCQEL-IZYDDMKMSA-N. The full InChI is InChI=1S/C25H21NO2.C17H17NO2.C8H7BrO/c1-2-28-25(27)22-18-23(19-12-6-3-7-13-19)26(21-16-10-5-11-17-21)24(22)20-14-8-4-9-15-20;1-2-20-17(19)13-16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15;9-6-8(10)7-4-2-1-3-5-7/h3-18H,2H2,1H3;3-13,18H,2H2,1H3;1-5H,6H2/b;16-13-;.
What are the key properties of 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate?
2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate has a molecular weight of 833.82 g/mol, XLogP of 11.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;ethyl (Z)-3-anilino-3-phenylprop-2-enoate;ethyl 1,2,5-triphenylpyrrole-3-carboxylate is sourced from PubChem (CID 163601737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).