2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one

C27H30Br2N2O5 — CID 150103048

IUPAC2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(C(=O)N2CCOCC2)c(Br)c1)c1ccc(C(=O)N2CCOCC2)c(Br)c1
InChIInChI=1S/C27H30Br2N2O5/c1-17(19-3-5-21(23(28)15-19)26(33)30-7-11-35-12-8-30)25(32)18(2)20-4-6-22(24(29)16-20)27(34)31-9-13-36-14-10-31/h3-6,15-18H,7-14H2,1-2H3
InChIKeyDVQVJDSFJHKZOB-UHFFFAOYSA-N
MW622.35 g/mol
LogP4.63
Rot. Bonds6

About 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one

2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one (PubChem CID 150103048) has the molecular formula C27H30Br2N2O5 and a molecular weight of 622.35 g/mol. Its IUPAC name is 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one
PubChem CID150103048
Molecular FormulaC27H30Br2N2O5
Molecular Weight622.35 g/mol
Exact Mass620.05
IUPAC Name2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(C(=O)N2CCOCC2)c(Br)c1)c1ccc(C(=O)N2CCOCC2)c(Br)c1
InChIInChI=1S/C27H30Br2N2O5/c1-17(19-3-5-21(23(28)15-19)26(33)30-7-11-35-12-8-30)25(32)18(2)20-4-6-22(24(29)16-20)27(34)31-9-13-36-14-10-31/h3-6,15-18H,7-14H2,1-2H3
InChIKeyDVQVJDSFJHKZOB-UHFFFAOYSA-N
XLogP4.63
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2,5-dibromo-4-(morpholine-4-carbonyl)phenyl]-morpholin-4-ylmethanone
CID 30482005
(4-bromo-2,3-dimethoxyphenyl)-morpholin-4-ylmethanone
CID 66800644
[1-(2-hydroxy-4-propan-2-ylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 47051901
N-(2,6-dibromo-4-propan-2-ylphenyl)morpholine-4-carboxamide
CID 3810125
(3-bromo-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 164895388
[2-(1-aminoethyl)morpholin-4-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103807821
(4-bromothiophen-3-yl)-morpholin-4-ylmethanone
CID 146012637
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
4-bromo-3-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 65372749
(4-methyl-2-propan-2-ylpyrimidin-5-yl)-morpholin-4-ylmethanone
CID 100752745
[2-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
CID 91820756
2-bromo-4-chloro-5-(morpholine-4-carbonyl)benzenesulfonyl chloride
CID 65370831

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one (CID 150103048) is 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(C(=O)N2CCOCC2)c(Br)c1)c1ccc(C(=O)N2CCOCC2)c(Br)c1.
What is the InChIKey of 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one?
The InChIKey is DVQVJDSFJHKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Br2N2O5/c1-17(19-3-5-21(23(28)15-19)26(33)30-7-11-35-12-8-30)25(32)18(2)20-4-6-22(24(29)16-20)27(34)31-9-13-36-14-10-31/h3-6,15-18H,7-14H2,1-2H3.
What are the key properties of 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one?
2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one has a molecular weight of 622.35 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-bromo-4-(morpholine-4-carbonyl)phenyl]pentan-3-one is sourced from PubChem (CID 150103048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).