(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one

C19H15NO2 — CID 160584769

IUPAC(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
SMILES[C-]#[N+]c1ccc([C@H]2OC(=O)C(=C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C19H15NO2/c1-12-4-6-14(7-5-12)17-13(2)19(21)22-18(17)15-8-10-16(20-3)11-9-15/h4-11,17-18H,2H2,1H3/t17-,18+/m0/s1
InChIKeyRCGDKFCBACJPHV-ZWKOTPCHSA-N
MW289.33 g/mol
LogP4.48
Rot. Bonds2

About (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one

(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one (PubChem CID 160584769) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
PubChem CID160584769
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one
SMILES[C-]#[N+]c1ccc([C@H]2OC(=O)C(=C)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C19H15NO2/c1-12-4-6-14(7-5-12)17-13(2)19(21)22-18(17)15-8-10-16(20-3)11-9-15/h4-11,17-18H,2H2,1H3/t17-,18+/m0/s1
InChIKeyRCGDKFCBACJPHV-ZWKOTPCHSA-N
XLogP4.48
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
The IUPAC name of (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one (CID 160584769) is (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one.
What is the SMILES notation for (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
The canonical SMILES for (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one is [C-]#[N+]c1ccc([C@H]2OC(=O)C(=C)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
The InChIKey is RCGDKFCBACJPHV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H15NO2/c1-12-4-6-14(7-5-12)17-13(2)19(21)22-18(17)15-8-10-16(20-3)11-9-15/h4-11,17-18H,2H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one?
(4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one has a molecular weight of 289.33 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-isocyanophenyl)-3-methylidene-4-(4-methylphenyl)oxolan-2-one is sourced from PubChem (CID 160584769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).