(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one

C17H21NO2 — CID 10912624

IUPAC(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C17H21NO2/c1-4-5-7-12-16(19)18-15(13-20-17(18,2)3)14-10-8-6-9-11-14/h4-12,15H,13H2,1-3H3/b5-4+,12-7+/t15-/m1/s1
InChIKeyRKVHTUFRPWKKGC-ACGXUAEMSA-N
MW271.36 g/mol
LogP3.45
Rot. Bonds3

About (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one (PubChem CID 10912624) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one
PubChem CID10912624
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C17H21NO2/c1-4-5-7-12-16(19)18-15(13-20-17(18,2)3)14-10-8-6-9-11-14/h4-12,15H,13H2,1-3H3/b5-4+,12-7+/t15-/m1/s1
InChIKeyRKVHTUFRPWKKGC-ACGXUAEMSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S-cis)-(+)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one
CID 7157228
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
4-Benzyl-3-propionyl-1,3-oxazolidine
CID 11842098
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
1-Benzyl-5-(octyloxy)pyrrolidin-2-one
CID 3077965
2-Pyrrolidinone, 5-(nonyloxy)-1-(phenylmethyl)-, (+-)-
CID 3077975
(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
Locostatin
CID 5702600
2,2-Dimethyl-1-(3-phenylmorpholin-4-yl)propan-1-one
CID 110728326
4-Benzyl-2,2-dimethyl-3-propionyl-1,3-oxazolidine
CID 11842087

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one (CID 10912624) is (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1[C@@H](c2ccccc2)COC1(C)C.
What is the InChIKey of (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one?
The InChIKey is RKVHTUFRPWKKGC-ACGXUAEMSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-5-7-12-16(19)18-15(13-20-17(18,2)3)14-10-8-6-9-11-14/h4-12,15H,13H2,1-3H3/b5-4+,12-7+/t15-/m1/s1.
What are the key properties of (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one has a molecular weight of 271.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 10912624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).