4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one

C33H28ClNO5 — CID 50885572

IUPAC4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESCCOc1cc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C33H28ClNO5/c1-2-38-30-19-24(17-18-29(30)39-21-25-15-9-10-16-27(25)34)26(20-28(36)22-11-5-3-6-12-22)31-32(35-40-33(31)37)23-13-7-4-8-14-23/h3-19,26,31H,2,20-21H2,1H3
InChIKeyQULDIHNCSLIEIV-UHFFFAOYSA-N
MW554.04 g/mol
LogP7.25
Rot. Bonds11

About 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one

4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one (PubChem CID 50885572) has the molecular formula C33H28ClNO5 and a molecular weight of 554.04 g/mol. Its IUPAC name is 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
PubChem CID50885572
Molecular FormulaC33H28ClNO5
Molecular Weight554.04 g/mol
Exact Mass553.17
IUPAC Name4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESCCOc1cc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C33H28ClNO5/c1-2-38-30-19-24(17-18-29(30)39-21-25-15-9-10-16-27(25)34)26(20-28(36)22-11-5-3-6-12-22)31-32(35-40-33(31)37)23-13-7-4-8-14-23/h3-19,26,31H,2,20-21H2,1H3
InChIKeyQULDIHNCSLIEIV-UHFFFAOYSA-N
XLogP7.25
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one (CID 50885572) is 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one is CCOc1cc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The InChIKey is QULDIHNCSLIEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClNO5/c1-2-38-30-19-24(17-18-29(30)39-21-25-15-9-10-16-27(25)34)26(20-28(36)22-11-5-3-6-12-22)31-32(35-40-33(31)37)23-13-7-4-8-14-23/h3-19,26,31H,2,20-21H2,1H3.
What are the key properties of 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one has a molecular weight of 554.04 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 50885572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).