amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate

C23H19FN2O4 — CID 70968331

IUPACamino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate
SMILESCOc1cccc(-c2cc([C@@]3(c4ccccc4)COC(C(=O)ON)=N3)ccc2F)c1
InChIInChI=1S/C23H19FN2O4/c1-28-18-9-5-6-15(12-18)19-13-17(10-11-20(19)24)23(16-7-3-2-4-8-16)14-29-21(26-23)22(27)30-25/h2-13H,14,25H2,1H3/t23-/m0/s1
InChIKeyPDLQFUYOBPAXAD-QHCPKHFHSA-N
MW406.41 g/mol
LogP3.59
Rot. Bonds5

About amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate

amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate (PubChem CID 70968331) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nameamino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate
PubChem CID70968331
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Nameamino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate
SMILESCOc1cccc(-c2cc([C@@]3(c4ccccc4)COC(C(=O)ON)=N3)ccc2F)c1
InChIInChI=1S/C23H19FN2O4/c1-28-18-9-5-6-15(12-18)19-13-17(10-11-20(19)24)23(16-7-3-2-4-8-16)14-29-21(26-23)22(27)30-25/h2-13H,14,25H2,1H3/t23-/m0/s1
InChIKeyPDLQFUYOBPAXAD-QHCPKHFHSA-N
XLogP3.59
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methoxyphenyl)-4-methylphenyl]-4-phenyl-5H-1,3-oxazol-2-amine
CID 143850363
4-[4-(2-fluoroethoxy)phenyl]-4-[3-(2-fluoro-5-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-amine;formic acid
CID 87365268
[[(4S)-4-(4-chlorophenyl)-4-[3-(3-methoxyphenyl)phenyl]-5H-1,3-oxazol-2-yl]amino] formate
CID 87364761
(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine
CID 67345997
[4-(4-methoxyphenyl)-4-(3-pyrimidin-5-ylphenyl)-5H-1,3-oxazol-2-yl]carbamic acid
CID 91239148
4-(3-fluoro-4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67349260
[6-fluoro-7-(3-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175253145
4-[4-(3-methoxyphenyl)phenyl]oxane-4-carboxylic acid
CID 169449694
4-[3-(6-fluoro-3-pyridinyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine;propane
CID 143850368
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine;2,2,2-trifluoroacetic acid
CID 16731238
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
4-fluoro-3-(3-methoxyphenyl)benzenesulfonyl chloride
CID 82308389

Frequently Asked Questions

What is the IUPAC name of amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate?
The IUPAC name of amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate (CID 70968331) is amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate.
What is the SMILES notation for amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate?
The canonical SMILES for amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate is COc1cccc(-c2cc([C@@]3(c4ccccc4)COC(C(=O)ON)=N3)ccc2F)c1.
What is the InChIKey of amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate?
The InChIKey is PDLQFUYOBPAXAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-28-18-9-5-6-15(12-18)19-13-17(10-11-20(19)24)23(16-7-3-2-4-8-16)14-29-21(26-23)22(27)30-25/h2-13H,14,25H2,1H3/t23-/m0/s1.
What are the key properties of amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate?
amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate has a molecular weight of 406.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino (4S)-4-[4-fluoro-3-(3-methoxyphenyl)phenyl]-4-phenyl-5H-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 70968331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).