(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide

C21H12ClNO4 — CID 71520366

IUPAC(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIInChI=1S/C21H12ClNO4/c22-17-7-2-1-4-12(17)8-9-18(24)23-14-10-13-5-3-6-15-19(13)16(11-14)21(26)27-20(15)25/h1-11H,(H,23,24)/b9-8+
InChIKeyKLVDRZSOVYSBFG-CMDGGOBGSA-N
MW377.78 g/mol
LogP4.46
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide (PubChem CID 71520366) has the molecular formula C21H12ClNO4 and a molecular weight of 377.78 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide
PubChem CID71520366
Molecular FormulaC21H12ClNO4
Molecular Weight377.78 g/mol
Exact Mass377.05
IUPAC Name(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1cc2c3c(cccc3c1)C(=O)OC2=O
InChIInChI=1S/C21H12ClNO4/c22-17-7-2-1-4-12(17)8-9-18(24)23-14-10-13-5-3-6-15-19(13)16(11-14)21(26)27-20(15)25/h1-11H,(H,23,24)/b9-8+
InChIKeyKLVDRZSOVYSBFG-CMDGGOBGSA-N
XLogP4.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide (CID 71520366) is (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1cc2c3c(cccc3c1)C(=O)OC2=O.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide?
The InChIKey is KLVDRZSOVYSBFG-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H12ClNO4/c22-17-7-2-1-4-12(17)8-9-18(24)23-14-10-13-5-3-6-15-19(13)16(11-14)21(26)27-20(15)25/h1-11H,(H,23,24)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide has a molecular weight of 377.78 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-7-yl)prop-2-enamide is sourced from PubChem (CID 71520366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).