(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

C18H17ClN2O6 — CID 16619941

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c(=O)n(C)c1=O
InChIInChI=1S/C18H17ClN2O6/c1-20-9-12(17(23)21(2)18(20)24)3-4-15(22)27-10-11-7-13(19)16-14(8-11)25-5-6-26-16/h3-4,7-9H,5-6,10H2,1-2H3/b4-3+
InChIKeyUKDJJFHHULPYLD-ONEGZZNKSA-N
MW392.80 g/mol
LogP1.27
Rot. Bonds4

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate (PubChem CID 16619941) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
PubChem CID16619941
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c(=O)n(C)c1=O
InChIInChI=1S/C18H17ClN2O6/c1-20-9-12(17(23)21(2)18(20)24)3-4-15(22)27-10-11-7-13(19)16-14(8-11)25-5-6-26-16/h3-4,7-9H,5-6,10H2,1-2H3/b4-3+
InChIKeyUKDJJFHHULPYLD-ONEGZZNKSA-N
XLogP1.27
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 18270047
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8643140
methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 8857479
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
cyclooctyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 75413597
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(1-benzylimidazol-2-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604059
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl furan-2-carboxylate
CID 18196862
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The IUPAC name of (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) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCCO3)c(=O)n(C)c1=O.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
The InChIKey is UKDJJFHHULPYLD-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-20-9-12(17(23)21(2)18(20)24)3-4-15(22)27-10-11-7-13(19)16-14(8-11)25-5-6-26-16/h3-4,7-9H,5-6,10H2,1-2H3/b4-3+.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate has a molecular weight of 392.80 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 16619941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).