(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal

C20H25NO4 — CID 101183115

IUPAC(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal
SMILESCC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/CC(CC=O)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-20(2,3)17-14-25-19(24)21(17)18(23)11-7-10-16(12-13-22)15-8-5-4-6-9-15/h4-9,11,13,16-17H,10,12,14H2,1-3H3/b11-7+/t16?,17-/m1/s1
InChIKeyUYEHUEGTYKXTNC-SAIGXWRGSA-N
MW343.42 g/mol
LogP3.70
Rot. Bonds6

About (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal

(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal (PubChem CID 101183115) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal.

Molecular Properties

Compound Name(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal
PubChem CID101183115
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal
SMILESCC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/CC(CC=O)c1ccccc1
InChIInChI=1S/C20H25NO4/c1-20(2,3)17-14-25-19(24)21(17)18(23)11-7-10-16(12-13-22)15-8-5-4-6-9-15/h4-9,11,13,16-17H,10,12,14H2,1-3H3/b11-7+/t16?,17-/m1/s1
InChIKeyUYEHUEGTYKXTNC-SAIGXWRGSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4R)-4-methyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 132155630
(4S)-3-[4-(2,4-difluorophenyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238248
4-tert-butyl-3-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]-1,3-oxazolidin-2-one
CID 134961124
(2S,3S)-2-butyl-3-(2-oxo-1,3-oxazolidine-3-carbonyl)-6-phenyl-2-(trifluoromethyl)hexanal
CID 138984820
(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-3-[dimethyl(phenyl)silyl]-7-oxohept-5-enal
CID 11315596
(4S)-4-benzyl-3-[(3S)-3-methylnonanoyl]-1,3-oxazolidin-2-one
CID 14935662
(4S)-3-(2-phenylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10014857
(S)-4-Isopropyl-3-(3-phenylacryloyl)oxazolidin-2-one
CID 10355199
(S)-4-isopropyl-3-(3-phenylpropanoyl)oxazolidin-2-one
CID 10467835
4(S)-(1-methylethyl)-3-(2(R)-methyl-1-oxo-3-phenylpropyl)-2-oxazolidinone
CID 10901828
(4R)-3-(2-phenylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13662514
(4S)-4-benzyl-3-(2-methylidenehexanoyl)-1,3-oxazolidin-2-one
CID 57688578

Frequently Asked Questions

What is the IUPAC name of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal?
The IUPAC name of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal (CID 101183115) is (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal.
What is the SMILES notation for (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal?
The canonical SMILES for (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal is CC(C)(C)[C@H]1COC(=O)N1C(=O)/C=C/CC(CC=O)c1ccccc1.
What is the InChIKey of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal?
The InChIKey is UYEHUEGTYKXTNC-SAIGXWRGSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)17-14-25-19(24)21(17)18(23)11-7-10-16(12-13-22)15-8-5-4-6-9-15/h4-9,11,13,16-17H,10,12,14H2,1-3H3/b11-7+/t16?,17-/m1/s1.
What are the key properties of (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal?
(E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal has a molecular weight of 343.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-7-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]-7-oxo-3-phenylhept-5-enal is sourced from PubChem (CID 101183115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).