(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one

C16H14ClNO2 — CID 177419232

IUPAC(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one
SMILESCc1ccc(-c2cc(/C=C3\C(=O)CCC3Cl)on2)cc1
InChIInChI=1S/C16H14ClNO2/c1-10-2-4-11(5-3-10)15-9-12(20-18-15)8-13-14(17)6-7-16(13)19/h2-5,8-9,14H,6-7H2,1H3/b13-8-
InChIKeyNCOOSCYNCNIRJQ-JYRVWZFOSA-N
MW287.75 g/mol
LogP4.00
Rot. Bonds2

About (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one

(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one (PubChem CID 177419232) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one
PubChem CID177419232
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one
SMILESCc1ccc(-c2cc(/C=C3\C(=O)CCC3Cl)on2)cc1
InChIInChI=1S/C16H14ClNO2/c1-10-2-4-11(5-3-10)15-9-12(20-18-15)8-13-14(17)6-7-16(13)19/h2-5,8-9,14H,6-7H2,1H3/b13-8-
InChIKeyNCOOSCYNCNIRJQ-JYRVWZFOSA-N
XLogP4.00
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-acetyl-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]oxolan-2-one
CID 101105046
(E)-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pent-1-en-3-one
CID 154926197
(3E)-5-acetyl-3-[(3-phenyl-1,2-oxazol-5-yl)methylidene]oxolan-2-one
CID 101105045
5-(iodomethyl)-3-(4-methylphenyl)-1,2-oxazole
CID 64787197
(3aS,7aR)-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98423947
3-(4-propan-2-ylphenyl)-1,2-oxazole-5-carbaldehyde
CID 82126942
[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 42895471
(3,5-dimethylpiperidin-1-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 46427191
2-[cyclopropyl-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]amino]acetic acid
CID 60833551
6-methyl-3-methylidene-4-[3-(4-methylphenyl)-1,2-oxazol-5-yl]oxan-2-one
CID 134970915
N-(4-methylcyclohexyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 46427023
2-[cyclopropyl-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]amino]propanoic acid
CID 122082994

Frequently Asked Questions

What is the IUPAC name of (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one (CID 177419232) is (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one is Cc1ccc(-c2cc(/C=C3\C(=O)CCC3Cl)on2)cc1.
What is the InChIKey of (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one?
The InChIKey is NCOOSCYNCNIRJQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-10-2-4-11(5-3-10)15-9-12(20-18-15)8-13-14(17)6-7-16(13)19/h2-5,8-9,14H,6-7H2,1H3/b13-8-.
What are the key properties of (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one?
(2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one has a molecular weight of 287.75 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-chloro-2-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 177419232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).