3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one

C19H18N2O3 — CID 72598097

IUPAC3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESNc1cccc(C=CC(=O)N2C(=O)OCC2Cc2ccccc2)c1
InChIInChI=1S/C19H18N2O3/c20-16-8-4-7-15(11-16)9-10-18(22)21-17(13-24-19(21)23)12-14-5-2-1-3-6-14/h1-11,17H,12-13,20H2
InChIKeyHERKSYNCQBFHMQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.87
Rot. Bonds4

About 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one

3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 72598097) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID72598097
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESNc1cccc(C=CC(=O)N2C(=O)OCC2Cc2ccccc2)c1
InChIInChI=1S/C19H18N2O3/c20-16-8-4-7-15(11-16)9-10-18(22)21-17(13-24-19(21)23)12-14-5-2-1-3-6-14/h1-11,17H,12-13,20H2
InChIKeyHERKSYNCQBFHMQ-UHFFFAOYSA-N
XLogP2.87
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 72598097) is 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one is Nc1cccc(C=CC(=O)N2C(=O)OCC2Cc2ccccc2)c1.
What is the InChIKey of 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is HERKSYNCQBFHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-16-8-4-7-15(11-16)9-10-18(22)21-17(13-24-19(21)23)12-14-5-2-1-3-6-14/h1-11,17H,12-13,20H2.
What are the key properties of 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one?
3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 322.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 72598097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).