(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide

C28H41BrN2O4 — CID 5386920

IUPAC(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide
SMILESBr.CC(C)(CN1CCOCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCOCC2)cc1
InChIInChI=1S/C28H40N2O4.BrH/c1-27(2,21-29-13-17-33-18-14-29)25(31)11-9-23-5-7-24(8-6-23)10-12-26(32)28(3,4)22-30-15-19-34-20-16-30;/h5-12H,13-22H2,1-4H3;1H/b11-9+,12-10+;
InChIKeyAWXBHZLZIQQFAX-NVUWAARKSA-N
MW549.55 g/mol
LogP4.15
Rot. Bonds10

About (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide

(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide (PubChem CID 5386920) has the molecular formula C28H41BrN2O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide.

Molecular Properties

Compound Name(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide
PubChem CID5386920
Molecular FormulaC28H41BrN2O4
Molecular Weight549.55 g/mol
Exact Mass548.22
IUPAC Name(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide
SMILESBr.CC(C)(CN1CCOCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCOCC2)cc1
InChIInChI=1S/C28H40N2O4.BrH/c1-27(2,21-29-13-17-33-18-14-29)25(31)11-9-23-5-7-24(8-6-23)10-12-26(32)28(3,4)22-30-15-19-34-20-16-30;/h5-12H,13-22H2,1-4H3;1H/b11-9+,12-10+;
InChIKeyAWXBHZLZIQQFAX-NVUWAARKSA-N
XLogP4.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide?
The IUPAC name of (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide (CID 5386920) is (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide.
What is the SMILES notation for (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide?
The canonical SMILES for (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide is Br.CC(C)(CN1CCOCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN2CCOCC2)cc1.
What is the InChIKey of (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide?
The InChIKey is AWXBHZLZIQQFAX-NVUWAARKSA-N. The full InChI is InChI=1S/C28H40N2O4.BrH/c1-27(2,21-29-13-17-33-18-14-29)25(31)11-9-23-5-7-24(8-6-23)10-12-26(32)28(3,4)22-30-15-19-34-20-16-30;/h5-12H,13-22H2,1-4H3;1H/b11-9+,12-10+;.
What are the key properties of (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide?
(E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide has a molecular weight of 549.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-4,4-dimethyl-5-morpholin-4-yl-3-oxopent-1-enyl]phenyl]-4,4-dimethyl-5-morpholin-4-ylpent-1-en-3-one;hydrobromide is sourced from PubChem (CID 5386920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).