methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate

C30H30BrNO5 — CID 5301467

IUPACmethyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate
SMILESCOC(=O)C(C(=O)N1CCOCC1)C(c1ccc(Br)cc1)C(C(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H30BrNO5/c1-20-8-10-23(11-9-20)28(33)26(21-6-4-3-5-7-21)25(22-12-14-24(31)15-13-22)27(30(35)36-2)29(34)32-16-18-37-19-17-32/h3-15,25-27H,16-19H2,1-2H3
InChIKeyIPKQTAMTJRTCJH-UHFFFAOYSA-N
MW564.48 g/mol
LogP5.16
Rot. Bonds8

About methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate

methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate (PubChem CID 5301467) has the molecular formula C30H30BrNO5 and a molecular weight of 564.48 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate
PubChem CID5301467
Molecular FormulaC30H30BrNO5
Molecular Weight564.48 g/mol
Exact Mass563.13
IUPAC Namemethyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate
SMILESCOC(=O)C(C(=O)N1CCOCC1)C(c1ccc(Br)cc1)C(C(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C30H30BrNO5/c1-20-8-10-23(11-9-20)28(33)26(21-6-4-3-5-7-21)25(22-12-14-24(31)15-13-22)27(30(35)36-2)29(34)32-16-18-37-19-17-32/h3-15,25-27H,16-19H2,1-2H3
InChIKeyIPKQTAMTJRTCJH-UHFFFAOYSA-N
XLogP5.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834490
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
CID 134852094
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
(2R)-2-(4-bromophenyl)-2-(hydroxyamino)-1-morpholin-4-ylethanone
CID 125484130
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
dimethyl 2-[(1S,2R)-1-(4-chlorophenyl)-2-methyl-3-(4-methylphenyl)-3-oxopropyl]propanedioate
CID 7321821
[1-[(4-methylbenzoyl)amino]-2-morpholin-4-yl-2-oxoethyl]phosphonic acid
CID 71687823
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
dimethyl 2-[(1S,2R)-2-(4-bromobenzoyl)-1-(4-chlorophenyl)butyl]propanedioate
CID 26526131
1-morpholin-4-yl-2-phenyl-3-[(4-propan-2-ylphenyl)methylamino]propan-1-one
CID 86893294
benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
CID 13291357

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate (CID 5301467) is methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate is COC(=O)C(C(=O)N1CCOCC1)C(c1ccc(Br)cc1)C(C(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate?
The InChIKey is IPKQTAMTJRTCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrNO5/c1-20-8-10-23(11-9-20)28(33)26(21-6-4-3-5-7-21)25(22-12-14-24(31)15-13-22)27(30(35)36-2)29(34)32-16-18-37-19-17-32/h3-15,25-27H,16-19H2,1-2H3.
What are the key properties of methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate?
methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate has a molecular weight of 564.48 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-5-(4-methylphenyl)-2-(morpholine-4-carbonyl)-5-oxo-4-phenylpentanoate is sourced from PubChem (CID 5301467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).