(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H13ClN2O4 — CID 7056278

IUPAC(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12)c1ccc2ccccc2c1
InChIInChI=1S/C22H13ClN2O4/c23-15-7-9-16(10-8-15)25-21(27)17-18(24-29-20(17)22(25)28)19(26)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,17,20H/t17-,20-/m0/s1
InChIKeyOHFWARQRGYXMPA-PXNSSMCTSA-N
MW404.81 g/mol
LogP3.62
Rot. Bonds3

About (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7056278) has the molecular formula C22H13ClN2O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID7056278
Molecular FormulaC22H13ClN2O4
Molecular Weight404.81 g/mol
Exact Mass404.06
IUPAC Name(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C(C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12)c1ccc2ccccc2c1
InChIInChI=1S/C22H13ClN2O4/c23-15-7-9-16(10-8-15)25-21(27)17-18(24-29-20(17)22(25)28)19(26)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,17,20H/t17-,20-/m0/s1
InChIKeyOHFWARQRGYXMPA-PXNSSMCTSA-N
XLogP3.62
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056279
5-(4-bromophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753626
(3aR,6aS)-5-(4-bromophenyl)-3-(4-chlorobenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056041
(3aR,6aS)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062363
(3aR,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7062362
(3aS,6aR)-3-acetyl-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6930805
(3aS,6aS)-5-(4-chlorophenyl)-3-(furan-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056126
(3aS,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98327636
(3aR,6aR)-3-(4-chlorophenyl)-5-naphthalen-2-yl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51435021
5-(4-methoxyphenyl)-3-(4-methylbenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2753837
methyl (3aR,6aS)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 938737
(3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxybenzoyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056052

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7056278) is (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C(C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12)c1ccc2ccccc2c1.
What is the InChIKey of (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is OHFWARQRGYXMPA-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H13ClN2O4/c23-15-7-9-16(10-8-15)25-21(27)17-18(24-29-20(17)22(25)28)19(26)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,17,20H/t17-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 404.81 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-chlorophenyl)-3-(naphthalene-2-carbonyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7056278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).