(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C16H15ClN2O4 — CID 71987533

IUPAC(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCc1ccc(Cl)cc1OC(=O)C=Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H15ClN2O4/c1-10-4-6-12(17)8-13(10)23-14(20)7-5-11-9-18(2)16(22)19(3)15(11)21/h4-9H,1-3H3
InChIKeyZCOJJRUJIKBLMH-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.66
Rot. Bonds3

About (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 71987533) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID71987533
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCc1ccc(Cl)cc1OC(=O)C=Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H15ClN2O4/c1-10-4-6-12(17)8-13(10)23-14(20)7-5-11-9-18(2)16(22)19(3)15(11)21/h4-9H,1-3H3
InChIKeyZCOJJRUJIKBLMH-UHFFFAOYSA-N
XLogP1.66
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(5-chloro-2-methoxyphenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 33164176
2-methylpropyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 14442515
[(E)-pent-2-enyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 60562458
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
[1-oxo-1-(propylamino)propan-2-yl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18205605
2-butoxyethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604069
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16619941
(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 723876
5-[3-(2-fluoro-6-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 71995768
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (CID 71987533) is (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cc1ccc(Cl)cc1OC(=O)C=Cc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is ZCOJJRUJIKBLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-10-4-6-12(17)8-13(10)23-14(20)7-5-11-9-18(2)16(22)19(3)15(11)21/h4-9H,1-3H3.
What are the key properties of (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
(5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 334.76 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylphenyl) 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 71987533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).