ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate

C24H23NO4 — CID 145315322

IUPACethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCC.COC(=O)c1cc2nc(-c3cccc(-c4ccccc4)c3C)oc2cc1O
InChIInChI=1S/C22H17NO4.C2H6/c1-13-15(14-7-4-3-5-8-14)9-6-10-16(13)21-23-18-11-17(22(25)26-2)19(24)12-20(18)27-21;1-2/h3-12,24H,1-2H3;1-2H3
InChIKeyVTLNMRHRKYPEDD-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.99
Rot. Bonds3

About ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate

ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate (PubChem CID 145315322) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
PubChem CID145315322
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Nameethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
SMILESCC.COC(=O)c1cc2nc(-c3cccc(-c4ccccc4)c3C)oc2cc1O
InChIInChI=1S/C22H17NO4.C2H6/c1-13-15(14-7-4-3-5-8-14)9-6-10-16(13)21-23-18-11-17(22(25)26-2)19(24)12-20(18)27-21;1-2/h3-12,24H,1-2H3;1-2H3
InChIKeyVTLNMRHRKYPEDD-UHFFFAOYSA-N
XLogP5.99
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate
CID 146475582
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
ethane;methyl 2-(2-methyl-3-phenylphenyl)furo[2,3-b]pyridine-6-carboxylate
CID 145315321
(2S)-2-[[6-(difluoromethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 156900154
(2S)-1-[[2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 129137982
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
1-[[2-(2-methyl-3-phenylphenyl)-6-propan-2-yloxy-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 150780569
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
ethyl 6-hydroxy-2-(2-methoxyanilino)-1,3-benzoxazole-5-carboxylate
CID 166475760
(3S)-1-[[6-fluoro-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-ol
CID 146475555
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339
ethane;methyl 3-hydroxy-6H-benzo[c]chromene-2-carboxylate
CID 144556874

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
The IUPAC name of ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate (CID 145315322) is ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate is CC.COC(=O)c1cc2nc(-c3cccc(-c4ccccc4)c3C)oc2cc1O.
What is the InChIKey of ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
The InChIKey is VTLNMRHRKYPEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4.C2H6/c1-13-15(14-7-4-3-5-8-14)9-6-10-16(13)21-23-18-11-17(22(25)26-2)19(24)12-20(18)27-21;1-2/h3-12,24H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate?
ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-hydroxy-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 145315322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).