(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde

C23H21NO4 — CID 102599062

IUPAC(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde
SMILESC[C@@H](C/C(=C1\N=C(c2ccccc2)OC1=O)c1ccccc1)C[C@H]1O[C@@H]1C=O
InChIInChI=1S/C23H21NO4/c1-15(13-19-20(14-25)27-19)12-18(16-8-4-2-5-9-16)21-23(26)28-22(24-21)17-10-6-3-7-11-17/h2-11,14-15,19-20H,12-13H2,1H3/b21-18+/t15-,19+,20+/m0/s1
InChIKeyJCJZQXAYZAMCLQ-NGBFUPLGSA-N
MW375.42 g/mol
LogP3.78
Rot. Bonds7

About (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde

(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde (PubChem CID 102599062) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde
PubChem CID102599062
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde
SMILESC[C@@H](C/C(=C1\N=C(c2ccccc2)OC1=O)c1ccccc1)C[C@H]1O[C@@H]1C=O
InChIInChI=1S/C23H21NO4/c1-15(13-19-20(14-25)27-19)12-18(16-8-4-2-5-9-16)21-23(26)28-22(24-21)17-10-6-3-7-11-17/h2-11,14-15,19-20H,12-13H2,1H3/b21-18+/t15-,19+,20+/m0/s1
InChIKeyJCJZQXAYZAMCLQ-NGBFUPLGSA-N
XLogP3.78
TPSA68.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde?
The IUPAC name of (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde (CID 102599062) is (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde.
What is the SMILES notation for (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde?
The canonical SMILES for (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde is C[C@@H](C/C(=C1\N=C(c2ccccc2)OC1=O)c1ccccc1)C[C@H]1O[C@@H]1C=O.
What is the InChIKey of (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde?
The InChIKey is JCJZQXAYZAMCLQ-NGBFUPLGSA-N. The full InChI is InChI=1S/C23H21NO4/c1-15(13-19-20(14-25)27-19)12-18(16-8-4-2-5-9-16)21-23(26)28-22(24-21)17-10-6-3-7-11-17/h2-11,14-15,19-20H,12-13H2,1H3/b21-18+/t15-,19+,20+/m0/s1.
What are the key properties of (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde?
(2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde has a molecular weight of 375.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S,4E)-2-methyl-4-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)-4-phenylbutyl]oxirane-2-carbaldehyde is sourced from PubChem (CID 102599062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).