3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

C25H21NO4 — CID 52762129

IUPAC3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccccc1OCc1ccccc1)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C25H21NO4/c27-23(21-10-6-11-22(17-21)26-15-16-29-25(26)28)14-13-20-9-4-5-12-24(20)30-18-19-7-2-1-3-8-19/h1-14,17H,15-16,18H2/b14-13+
InChIKeyLTIPBGSLPPOIBJ-BUHFOSPRSA-N
MW399.45 g/mol
LogP5.12
Rot. Bonds7

About 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 52762129) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID52762129
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccccc1OCc1ccccc1)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C25H21NO4/c27-23(21-10-6-11-22(17-21)26-15-16-29-25(26)28)14-13-20-9-4-5-12-24(20)30-18-19-7-2-1-3-8-19/h1-14,17H,15-16,18H2/b14-13+
InChIKeyLTIPBGSLPPOIBJ-BUHFOSPRSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(2,3-difluorophenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 72688991
3-[3-[(Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 129407104
3-[3-[3-(3-fluorophenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 78905744
3-[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 75919021
3-[3-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 47078670
ethane;3-(3-fluoro-4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one;methanol
CID 142959688
3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 60602616
3-[3-[(E)-3-[5-(2-chlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 60602506
4-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 10714433
2-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetaldehyde
CID 57444342
N-(2,6-diethylphenyl)-2-[3-[3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 139602210
3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 21180826

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (CID 52762129) is 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccccc1OCc1ccccc1)c1cccc(N2CCOC2=O)c1.
What is the InChIKey of 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is LTIPBGSLPPOIBJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H21NO4/c27-23(21-10-6-11-22(17-21)26-15-16-29-25(26)28)14-13-20-9-4-5-12-24(20)30-18-19-7-2-1-3-8-19/h1-14,17H,15-16,18H2/b14-13+.
What are the key properties of 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?
3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 399.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 52762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).