(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate

C27H23ClN2O5 — CID 4892149

IUPAC(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
SMILESO=C(OCC1CC(c2ccccc2)=NO1)c1cc(Cl)ccc1OCC1CC(c2ccccc2)=NO1
InChIInChI=1S/C27H23ClN2O5/c28-20-11-12-26(32-16-21-14-24(29-34-21)18-7-3-1-4-8-18)23(13-20)27(31)33-17-22-15-25(30-35-22)19-9-5-2-6-10-19/h1-13,21-22H,14-17H2
InChIKeyXAEBLDDTZQELRK-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.26
Rot. Bonds8

About (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate

(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate (PubChem CID 4892149) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate.

Molecular Properties

Compound Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
PubChem CID4892149
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
SMILESO=C(OCC1CC(c2ccccc2)=NO1)c1cc(Cl)ccc1OCC1CC(c2ccccc2)=NO1
InChIInChI=1S/C27H23ClN2O5/c28-20-11-12-26(32-16-21-14-24(29-34-21)18-7-3-1-4-8-18)23(13-20)27(31)33-17-22-15-25(30-35-22)19-9-5-2-6-10-19/h1-13,21-22H,14-17H2
InChIKeyXAEBLDDTZQELRK-UHFFFAOYSA-N
XLogP5.26
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate 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

[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400
bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate
CID 2815796
2-[[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzoic acid
CID 142664752
5-[(2,4-dibromophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 4970471
4-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]benzohydrazide
CID 4244847
5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 3454805
3-[[3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
CID 162662542
3-[[3-(3-ethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-2,6-difluorobenzamide
CID 162674585
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 101494897
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
5-benzyl-3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544959
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate?
The IUPAC name of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate (CID 4892149) is (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate.
What is the SMILES notation for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate?
The canonical SMILES for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate is O=C(OCC1CC(c2ccccc2)=NO1)c1cc(Cl)ccc1OCC1CC(c2ccccc2)=NO1.
What is the InChIKey of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate?
The InChIKey is XAEBLDDTZQELRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c28-20-11-12-26(32-16-21-14-24(29-34-21)18-7-3-1-4-8-18)23(13-20)27(31)33-17-22-15-25(30-35-22)19-9-5-2-6-10-19/h1-13,21-22H,14-17H2.
What are the key properties of (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate?
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate has a molecular weight of 490.94 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate is sourced from PubChem (CID 4892149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).