(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one

C27H29NO6 — CID 163648230

IUPAC(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)N2Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC
InChIInChI=1S/C27H29NO6/c1-30-23-11-9-20(14-25(23)32-3)13-22-18-34-27(29)28(22)16-21-10-12-24(31-2)26(15-21)33-17-19-7-5-4-6-8-19/h4-12,14-15,22H,13,16-18H2,1-3H3/t22-/m0/s1
InChIKeyIKBFDRRTJQPFHU-QFIPXVFZSA-N
MW463.53 g/mol
LogP4.85
Rot. Bonds10

About (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one

(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 163648230) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID163648230
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C[C@H]2COC(=O)N2Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC
InChIInChI=1S/C27H29NO6/c1-30-23-11-9-20(14-25(23)32-3)13-22-18-34-27(29)28(22)16-21-10-12-24(31-2)26(15-21)33-17-19-7-5-4-6-8-19/h4-12,14-15,22H,13,16-18H2,1-3H3/t22-/m0/s1
InChIKeyIKBFDRRTJQPFHU-QFIPXVFZSA-N
XLogP4.85
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one with MolForge

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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-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one
CID 10026542
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250
4-benzyl-3-[(2R)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 134834760
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one (CID 163648230) is (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one is COc1ccc(C[C@H]2COC(=O)N2Cc2ccc(OC)c(OCc3ccccc3)c2)cc1OC.
What is the InChIKey of (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is IKBFDRRTJQPFHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29NO6/c1-30-23-11-9-20(14-25(23)32-3)13-22-18-34-27(29)28(22)16-21-10-12-24(31-2)26(15-21)33-17-19-7-5-4-6-8-19/h4-12,14-15,22H,13,16-18H2,1-3H3/t22-/m0/s1.
What are the key properties of (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one?
(4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 463.53 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163648230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).