(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C22H19ClN2O4 — CID 8514063

IUPAC(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O4/c1-2-13-24-20(27)17-5-3-4-6-18(17)25-19(26)11-12-22(24,25)21(28)29-14-15-7-9-16(23)10-8-15/h2-10H,1,11-14H2/t22-/m0/s1
InChIKeyVYSHRWDRUYUPIG-QFIPXVFZSA-N
MW410.86 g/mol
LogP3.55
Rot. Bonds5

About (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8514063) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8514063
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESC=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClN2O4/c1-2-13-24-20(27)17-5-3-4-6-18(17)25-19(26)11-12-22(24,25)21(28)29-14-15-7-9-16(23)10-8-15/h2-10H,1,11-14H2/t22-/m0/s1
InChIKeyVYSHRWDRUYUPIG-QFIPXVFZSA-N
XLogP3.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8514063) is (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is VYSHRWDRUYUPIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-2-13-24-20(27)17-5-3-4-6-18(17)25-19(26)11-12-22(24,25)21(28)29-14-15-7-9-16(23)10-8-15/h2-10H,1,11-14H2/t22-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 410.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (3aS)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8514063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).