2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate

C48H40Cl2N2O8 — CID 158967710

IUPAC2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)ccc1Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1
InChIInChI=1S/C26H24ClNO4.C22H16ClNO4/c1-26(2,3)32-24(29)21-15-20(27)11-10-19(21)13-18-9-12-22-23(14-18)31-25(30)28(22)16-17-7-5-4-6-8-17;23-17-8-7-16(18(12-17)21(25)26)10-15-6-9-19-20(11-15)28-22(27)24(19)13-14-4-2-1-3-5-14/h4-12,14-15H,13,16H2,1-3H3;1-9,11-12H,10,13H2,(H,25,26)
InChIKeyJNKLJTHTAHZYRZ-UHFFFAOYSA-N
MW843.76 g/mol
LogP10.43
Rot. Bonds10

About 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate

2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate (PubChem CID 158967710) has the molecular formula C48H40Cl2N2O8 and a molecular weight of 843.76 g/mol. Its IUPAC name is 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate.

Molecular Properties

Compound Name2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate
PubChem CID158967710
Molecular FormulaC48H40Cl2N2O8
Molecular Weight843.76 g/mol
Exact Mass842.22
IUPAC Name2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(Cl)ccc1Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1
InChIInChI=1S/C26H24ClNO4.C22H16ClNO4/c1-26(2,3)32-24(29)21-15-20(27)11-10-19(21)13-18-9-12-22-23(14-18)31-25(30)28(22)16-17-7-5-4-6-8-17;23-17-8-7-16(18(12-17)21(25)26)10-15-6-9-19-20(11-15)28-22(27)24(19)13-14-4-2-1-3-5-14/h4-12,14-15H,13,16H2,1-3H3;1-9,11-12H,10,13H2,(H,25,26)
InChIKeyJNKLJTHTAHZYRZ-UHFFFAOYSA-N
XLogP10.43
TPSA133.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.76
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
ethyl 3-[3-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]-2-oxopropanoate
CID 58485998
methyl (2S)-2-[[2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 8986905
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate
CID 176906816
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 8986652
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methylacetamide
CID 8986285
3-[(5-acetyl-2-ethoxyphenyl)methyl]-6-chloro-1,3-benzoxazol-2-one
CID 8986335

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate?
The IUPAC name of 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate (CID 158967710) is 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate.
What is the SMILES notation for 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate?
The canonical SMILES for 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate is CC(C)(C)OC(=O)c1cc(Cl)ccc1Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.O=C(O)c1cc(Cl)ccc1Cc1ccc2c(c1)oc(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate?
The InChIKey is JNKLJTHTAHZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4.C22H16ClNO4/c1-26(2,3)32-24(29)21-15-20(27)11-10-19(21)13-18-9-12-22-23(14-18)31-25(30)28(22)16-17-7-5-4-6-8-17;23-17-8-7-16(18(12-17)21(25)26)10-15-6-9-19-20(11-15)28-22(27)24(19)13-14-4-2-1-3-5-14/h4-12,14-15H,13,16H2,1-3H3;1-9,11-12H,10,13H2,(H,25,26).
What are the key properties of 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate?
2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate has a molecular weight of 843.76 g/mol, XLogP of 10.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoic acid;tert-butyl 2-[(3-benzyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-5-chlorobenzoate is sourced from PubChem (CID 158967710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).