(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C28H31ClN2O4 — CID 99728754

IUPAC(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(Cl)c3)C[C@@H](O)COCc3ccccc3)C2)cc1
InChIInChI=1S/C28H31ClN2O4/c1-33-26-12-10-23(11-13-26)28-15-27(35-30-28)18-31(16-22-8-5-9-24(29)14-22)17-25(32)20-34-19-21-6-3-2-4-7-21/h2-14,25,27,32H,15-20H2,1H3/t25-,27+/m1/s1
InChIKeyYKBSAKYVPVDQGO-VPUSJEBWSA-N
MW495.02 g/mol
LogP4.92
Rot. Bonds12

About (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 99728754) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID99728754
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCOc1ccc(C2=NO[C@H](CN(Cc3cccc(Cl)c3)C[C@@H](O)COCc3ccccc3)C2)cc1
InChIInChI=1S/C28H31ClN2O4/c1-33-26-12-10-23(11-13-26)28-15-27(35-30-28)18-31(16-22-8-5-9-24(29)14-22)17-25(32)20-34-19-21-6-3-2-4-7-21/h2-14,25,27,32H,15-20H2,1H3/t25-,27+/m1/s1
InChIKeyYKBSAKYVPVDQGO-VPUSJEBWSA-N
XLogP4.92
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177561
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98434096
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728451
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-methoxypropan-2-ol
CID 98629576
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 98629850
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46014472
1-[(3-chlorophenyl)methyl-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014422
1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46014318
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177204
(2S)-1-[(3-chlorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 98629494
(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98629438

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 99728754) is (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is COc1ccc(C2=NO[C@H](CN(Cc3cccc(Cl)c3)C[C@@H](O)COCc3ccccc3)C2)cc1.
What is the InChIKey of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is YKBSAKYVPVDQGO-VPUSJEBWSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-33-26-12-10-23(11-13-26)28-15-27(35-30-28)18-31(16-22-8-5-9-24(29)14-22)17-25(32)20-34-19-21-6-3-2-4-7-21/h2-14,25,27,32H,15-20H2,1H3/t25-,27+/m1/s1.
What are the key properties of (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 495.02 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 99728754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).