(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C25H29NO5 — CID 70191737

IUPAC(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC=CCOCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H29NO5/c1-19(2)22-18-30-25(28)26(22)24(27)23(31-21-13-7-4-8-14-21)15-9-10-16-29-17-20-11-5-3-6-12-20/h3-14,19,22-23H,15-18H2,1-2H3/t22-,23-/m1/s1
InChIKeyCDMHHZDJMUDAOH-DHIUTWEWSA-N
MW423.51 g/mol
LogP4.60
Rot. Bonds10

About (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 70191737) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID70191737
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC=CCOCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C25H29NO5/c1-19(2)22-18-30-25(28)26(22)24(27)23(31-21-13-7-4-8-14-21)15-9-10-16-29-17-20-11-5-3-6-12-20/h3-14,19,22-23H,15-18H2,1-2H3/t22-,23-/m1/s1
InChIKeyCDMHHZDJMUDAOH-DHIUTWEWSA-N
XLogP4.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-(2-methyl-3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134835001
(3R)-2,3-dibenzyl-1,4-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butane-1,4-dione
CID 134462003
(4S)-3-[(E,2R)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxy]hex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11306421
ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 143599210
(4S)-3-[(2S)-2-methyl-2-(phenylmethoxymethyl)but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101068861
(4S)-3-[(2R)-2-[(1R)-1-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enoxy]pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 46934599
3-[3-methoxy-2-methyl-5-(4-phenylmethoxyphenyl)pentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155452091
(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102498018
(4S)-3-[2-methyl-3-[(1R)-1-phenylmethoxyethyl]-5-trimethylsilylpent-4-ynoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10502726
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
(3S)-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 135323323
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 70191737) is (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC=CCOCc1ccccc1)Oc1ccccc1.
What is the InChIKey of (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is CDMHHZDJMUDAOH-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H29NO5/c1-19(2)22-18-30-25(28)26(22)24(27)23(31-21-13-7-4-8-14-21)15-9-10-16-29-17-20-11-5-3-6-12-20/h3-14,19,22-23H,15-18H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 423.51 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R)-2-phenoxy-6-phenylmethoxyhex-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70191737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).