N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide

C22H27BrN2O4 — CID 130362787

IUPACN-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
SMILESCOC1=C(c2c(C)cc(C)cc2Br)C(=O)CC1CCNC(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C22H27BrN2O4/c1-12-8-13(2)18(15(23)9-12)19-17(26)10-14(20(19)28-5)6-7-24-21(27)16-11-22(3,4)29-25-16/h8-9,14H,6-7,10-11H2,1-5H3,(H,24,27)
InChIKeyZRMXRZLXNULKND-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.07
Rot. Bonds6

About N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide

N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide (PubChem CID 130362787) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
PubChem CID130362787
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC NameN-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
SMILESCOC1=C(c2c(C)cc(C)cc2Br)C(=O)CC1CCNC(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C22H27BrN2O4/c1-12-8-13(2)18(15(23)9-12)19-17(26)10-14(20(19)28-5)6-7-24-21(27)16-11-22(3,4)29-25-16/h8-9,14H,6-7,10-11H2,1-5H3,(H,24,27)
InChIKeyZRMXRZLXNULKND-UHFFFAOYSA-N
XLogP4.07
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide
CID 130362921
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-methoxy-2-(2,4,6-trimethylphenyl)cyclopent-2-en-1-one
CID 130362752
(2,3,4,5,6-pentafluorophenyl) 2-[2-methoxy-4-oxo-3-(2,4,6-trimethylphenyl)cyclopent-2-en-1-yl]acetate
CID 130362678
(5R,6S)-7,9-dibromo-N-[4-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
CID 101385812
(5S,6R)-7,9-dibromo-N-[5-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
CID 15559646
(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
CID 11506296
methyl N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]carbamate
CID 163130992
1-(5,5-dimethyl-4H-1,2-oxazol-3-yl)ethanone
CID 144552599
N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 118967942
(5S)-N-[3-[4-(2-aminoethyl)-2-bromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
CID 163056680
7-[(3,5-dimethylphenyl)methyl]-N-(2-pyrrolidin-1-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131640537
methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate
CID 10602167

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide (CID 130362787) is N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide is COC1=C(c2c(C)cc(C)cc2Br)C(=O)CC1CCNC(=O)C1=NOC(C)(C)C1.
What is the InChIKey of N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide?
The InChIKey is ZRMXRZLXNULKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-12-8-13(2)18(15(23)9-12)19-17(26)10-14(20(19)28-5)6-7-24-21(27)16-11-22(3,4)29-25-16/h8-9,14H,6-7,10-11H2,1-5H3,(H,24,27).
What are the key properties of N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide?
N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide has a molecular weight of 463.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-bromo-4,6-dimethylphenyl)-2-methoxy-4-oxocyclopent-2-en-1-yl]ethyl]-5,5-dimethyl-4H-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130362787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).