(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one

C27H27NO5 — CID 10026542

IUPAC(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C/C=C(\O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C27H27NO5/c1-31-24-14-12-21(17-25(24)32-18-22-10-6-3-7-11-22)13-15-26(29)28-23(19-33-27(28)30)16-20-8-4-2-5-9-20/h2-12,14-15,17,23,29H,13,16,18-19H2,1H3/b26-15-/t23-/m0/s1
InChIKeyYZCPVTBBWSHMFY-VNAAUWNKSA-N
MW445.52 g/mol
LogP5.28
Rot. Bonds9

About (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one (PubChem CID 10026542) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one
PubChem CID10026542
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C/C=C(\O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C27H27NO5/c1-31-24-14-12-21(17-25(24)32-18-22-10-6-3-7-11-22)13-15-26(29)28-23(19-33-27(28)30)16-20-8-4-2-5-9-20/h2-12,14-15,17,23,29H,13,16,18-19H2,1H3/b26-15-/t23-/m0/s1
InChIKeyYZCPVTBBWSHMFY-VNAAUWNKSA-N
XLogP5.28
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 163648230
4-benzyl-3-[(2R)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 134834760
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
benzyl 5-[(2S)-2-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)butyl]-2-methoxybenzoate
CID 23553060
(4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one
CID 11017005
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
(4S)-4-benzyl-3-[(4S,5R)-5-[2-fluoro-4,5-bis(phenylmethoxy)phenyl]-2-sulfanylidene-1,3-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 10897373
4-benzyl-3-[4-(4-methoxynaphthalen-1-yl)butanoyl]-1,3-oxazolidin-2-one
CID 134346351
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one (CID 10026542) is (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one is COc1ccc(C/C=C(\O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one?
The InChIKey is YZCPVTBBWSHMFY-VNAAUWNKSA-N. The full InChI is InChI=1S/C27H27NO5/c1-31-24-14-12-21(17-25(24)32-18-22-10-6-3-7-11-22)13-15-26(29)28-23(19-33-27(28)30)16-20-8-4-2-5-9-20/h2-12,14-15,17,23,29H,13,16,18-19H2,1H3/b26-15-/t23-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one has a molecular weight of 445.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10026542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).