(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde

C26H26N2O6 — CID 174705459

IUPAC(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde
SMILESCOc1cccc(C[C@H]2COC(C=O)N2Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H26N2O6/c1-32-23-9-5-8-20(13-23)12-22-18-34-26(16-29)27(22)15-21-10-11-25(24(14-21)28(30)31)33-17-19-6-3-2-4-7-19/h2-11,13-14,16,22,26H,12,15,17-18H2,1H3/t22-,26?/m0/s1
InChIKeyXALICONGGJSCKW-CHQVSRGASA-N
MW462.50 g/mol
LogP4.15
Rot. Bonds10

About (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde

(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174705459) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174705459
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde
SMILESCOc1cccc(C[C@H]2COC(C=O)N2Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C26H26N2O6/c1-32-23-9-5-8-20(13-23)12-22-18-34-26(16-29)27(22)15-21-10-11-25(24(14-21)28(30)31)33-17-19-6-3-2-4-7-19/h2-11,13-14,16,22,26H,12,15,17-18H2,1H3/t22-,26?/m0/s1
InChIKeyXALICONGGJSCKW-CHQVSRGASA-N
XLogP4.15
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde (CID 174705459) is (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde is COc1cccc(C[C@H]2COC(C=O)N2Cc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is XALICONGGJSCKW-CHQVSRGASA-N. The full InChI is InChI=1S/C26H26N2O6/c1-32-23-9-5-8-20(13-23)12-22-18-34-26(16-29)27(22)15-21-10-11-25(24(14-21)28(30)31)33-17-19-6-3-2-4-7-19/h2-11,13-14,16,22,26H,12,15,17-18H2,1H3/t22-,26?/m0/s1.
What are the key properties of (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde?
(4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 462.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3-methoxyphenyl)methyl]-3-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174705459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).