(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one

C28H31IN2O6 — CID 138977124

IUPAC(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H](/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](OCc1ccc([N+](=O)[O-])cc1)/C(C)=C/I
InChIInChI=1S/C28H31IN2O6/c1-4-23(26(20(3)16-29)36-17-22-10-12-24(13-11-22)31(34)35)14-19(2)27(32)30-25(18-37-28(30)33)15-21-8-6-5-7-9-21/h5-14,16,23,25-26H,4,15,17-18H2,1-3H3/b19-14+,20-16+/t23-,25-,26-/m0/s1
InChIKeyHZMZUVLUBBQXRC-SJCYUJPWSA-N
MW618.47 g/mol
LogP6.38
Rot. Bonds11

About (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one (PubChem CID 138977124) has the molecular formula C28H31IN2O6 and a molecular weight of 618.47 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one
PubChem CID138977124
Molecular FormulaC28H31IN2O6
Molecular Weight618.47 g/mol
Exact Mass618.12
IUPAC Name(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one
SMILESCC[C@@H](/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](OCc1ccc([N+](=O)[O-])cc1)/C(C)=C/I
InChIInChI=1S/C28H31IN2O6/c1-4-23(26(20(3)16-29)36-17-22-10-12-24(13-11-22)31(34)35)14-19(2)27(32)30-25(18-37-28(30)33)15-21-8-6-5-7-9-21/h5-14,16,23,25-26H,4,15,17-18H2,1-3H3/b19-14+,20-16+/t23-,25-,26-/m0/s1
InChIKeyHZMZUVLUBBQXRC-SJCYUJPWSA-N
XLogP6.38
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one (CID 138977124) is (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one is CC[C@@H](/C=C(\C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](OCc1ccc([N+](=O)[O-])cc1)/C(C)=C/I.
What is the InChIKey of (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
The InChIKey is HZMZUVLUBBQXRC-SJCYUJPWSA-N. The full InChI is InChI=1S/C28H31IN2O6/c1-4-23(26(20(3)16-29)36-17-22-10-12-24(13-11-22)31(34)35)14-19(2)27(32)30-25(18-37-28(30)33)15-21-8-6-5-7-9-21/h5-14,16,23,25-26H,4,15,17-18H2,1-3H3/b19-14+,20-16+/t23-,25-,26-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one has a molecular weight of 618.47 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138977124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).