tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate

C41H40N2O8 — CID 86751027

IUPACtert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C1OC(=O)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C41H40N2O8/c1-25(30(29-18-19-34-35(21-29)48-24-47-34)12-9-15-36-42-32-13-7-8-14-33(32)49-36)43(23-26-16-17-27-10-5-6-11-28(27)20-26)39(45)38-31(22-37(44)50-38)40(46)51-41(2,3)4/h5-11,13-21,25,30-31,38H,12,22-24H2,1-4H3/b15-9+
InChIKeyYFEPXXRWTAJBEJ-OQLLNIDSSA-N
MW688.78 g/mol
LogP7.59
Rot. Bonds10

About tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate

tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate (PubChem CID 86751027) has the molecular formula C41H40N2O8 and a molecular weight of 688.78 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate
PubChem CID86751027
Molecular FormulaC41H40N2O8
Molecular Weight688.78 g/mol
Exact Mass688.28
IUPAC Nametert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C1OC(=O)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C41H40N2O8/c1-25(30(29-18-19-34-35(21-29)48-24-47-34)12-9-15-36-42-32-13-7-8-14-33(32)49-36)43(23-26-16-17-27-10-5-6-11-28(27)20-26)39(45)38-31(22-37(44)50-38)40(46)51-41(2,3)4/h5-11,13-21,25,30-31,38H,12,22-24H2,1-4H3/b15-9+
InChIKeyYFEPXXRWTAJBEJ-OQLLNIDSSA-N
XLogP7.59
TPSA117.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.78
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate (CID 86751027) is tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate is CC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C1OC(=O)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate?
The InChIKey is YFEPXXRWTAJBEJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C41H40N2O8/c1-25(30(29-18-19-34-35(21-29)48-24-47-34)12-9-15-36-42-32-13-7-8-14-33(32)49-36)43(23-26-16-17-27-10-5-6-11-28(27)20-26)39(45)38-31(22-37(44)50-38)40(46)51-41(2,3)4/h5-11,13-21,25,30-31,38H,12,22-24H2,1-4H3/b15-9+.
What are the key properties of tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate?
tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate has a molecular weight of 688.78 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 86751027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).