[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate

C71H68BrFO12 — CID 158587487

IUPAC[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OCC.CCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OCC.O=C(c1ccccc1)c1ccc(CBr)cc1.[2H]CF
InChIInChI=1S/C35H32O6.C21H22O5.C14H11BrO.CH3F/c1-3-40-33(38)35(34(39)41-4-2,23-25-15-19-29(20-16-25)31(36)27-11-7-5-8-12-27)24-26-17-21-30(22-18-26)32(37)28-13-9-6-10-14-28;1-3-25-20(23)18(21(24)26-4-2)14-15-10-12-17(13-11-15)19(22)16-8-6-5-7-9-16;15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;1-2/h5-22H,3-4,23-24H2,1-2H3;5-13,18H,3-4,14H2,1-2H3;1-9H,10H2;1H3/i;;;1D
InChIKeyHTZWIURTWDXUTI-PBJKEDEQSA-N
MW1213.22 g/mol
LogP13.65
Rot. Bonds23

About [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate

[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate (PubChem CID 158587487) has the molecular formula C71H68BrFO12 and a molecular weight of 1213.22 g/mol. Its IUPAC name is [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate.

Molecular Properties

Compound Name[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate
PubChem CID158587487
Molecular FormulaC71H68BrFO12
Molecular Weight1213.22 g/mol
Exact Mass1211.39
IUPAC Name[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OCC.CCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OCC.O=C(c1ccccc1)c1ccc(CBr)cc1.[2H]CF
InChIInChI=1S/C35H32O6.C21H22O5.C14H11BrO.CH3F/c1-3-40-33(38)35(34(39)41-4-2,23-25-15-19-29(20-16-25)31(36)27-11-7-5-8-12-27)24-26-17-21-30(22-18-26)32(37)28-13-9-6-10-14-28;1-3-25-20(23)18(21(24)26-4-2)14-15-10-12-17(13-11-15)19(22)16-8-6-5-7-9-16;15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;1-2/h5-22H,3-4,23-24H2,1-2H3;5-13,18H,3-4,14H2,1-2H3;1-9H,10H2;1H3/i;;;1D
InChIKeyHTZWIURTWDXUTI-PBJKEDEQSA-N
XLogP13.65
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.22
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate with MolForge

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Related Compounds

2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-benzyl-2-(methylsulfanylmethyl)-3-oxobutanoate;ethyl 2-benzyl-3-oxobutanoate
CID 159519000
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-benzylpropanedioate;diethyl 2-benzyl-2-prop-2-enylpropanedioate;1-phenylbut-3-en-1-ol
CID 157138107
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl 2-(4-benzoylphenoxy)-3-(4-ethylphenyl)-2-methylpropanoate
CID 10549831
diethyl 2,2-bis(naphthalen-2-ylmethyl)propanedioate
CID 135347063
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
[4-[4-(bromomethyl)phenyl]phenyl]-phenylmethanone
CID 19742105
bromomethylbenzene;diphenylmethanone
CID 159613438
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate?
The IUPAC name of [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate (CID 158587487) is [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate.
What is the SMILES notation for [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate?
The canonical SMILES for [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OCC.CCOC(=O)C(Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)OCC.O=C(c1ccccc1)c1ccc(CBr)cc1.[2H]CF.
What is the InChIKey of [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate?
The InChIKey is HTZWIURTWDXUTI-PBJKEDEQSA-N. The full InChI is InChI=1S/C35H32O6.C21H22O5.C14H11BrO.CH3F/c1-3-40-33(38)35(34(39)41-4-2,23-25-15-19-29(20-16-25)31(36)27-11-7-5-8-12-27)24-26-17-21-30(22-18-26)32(37)28-13-9-6-10-14-28;1-3-25-20(23)18(21(24)26-4-2)14-15-10-12-17(13-11-15)19(22)16-8-6-5-7-9-16;15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;1-2/h5-22H,3-4,23-24H2,1-2H3;5-13,18H,3-4,14H2,1-2H3;1-9H,10H2;1H3/i;;;1D.
What are the key properties of [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate?
[4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate has a molecular weight of 1213.22 g/mol, XLogP of 13.65, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)phenyl]-phenylmethanone;deuterio(fluoro)methane;diethyl 2-[(4-benzoylphenyl)methyl]propanedioate;diethyl 2,2-bis[(4-benzoylphenyl)methyl]propanedioate is sourced from PubChem (CID 158587487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).