2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid

C36H33ClN2O6 — CID 10817731

IUPAC2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C36H33ClN2O6/c1-23(30(26-15-17-29(37)18-16-26)9-6-12-33-38-31-10-4-5-11-32(31)45-33)39(34(40)20-28(36(43)44)21-35(41)42)22-24-13-14-25-7-2-3-8-27(25)19-24/h2-8,10-19,23,28,30H,9,20-22H2,1H3,(H,41,42)(H,43,44)/b12-6+
InChIKeyOPDUZLOYSYAFSL-WUXMJOGZSA-N
MW625.12 g/mol
LogP7.80
Rot. Bonds13

About 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid

2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (PubChem CID 10817731) has the molecular formula C36H33ClN2O6 and a molecular weight of 625.12 g/mol. Its IUPAC name is 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
PubChem CID10817731
Molecular FormulaC36H33ClN2O6
Molecular Weight625.12 g/mol
Exact Mass624.20
IUPAC Name2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C36H33ClN2O6/c1-23(30(26-15-17-29(37)18-16-26)9-6-12-33-38-31-10-4-5-11-32(31)45-33)39(34(40)20-28(36(43)44)21-35(41)42)22-24-13-14-25-7-2-3-8-27(25)19-24/h2-8,10-19,23,28,30H,9,20-22H2,1H3,(H,41,42)(H,43,44)/b12-6+
InChIKeyOPDUZLOYSYAFSL-WUXMJOGZSA-N
XLogP7.80
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (CID 10817731) is 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is CC(C(C/C=C/c1nc2ccccc2o1)c1ccc(Cl)cc1)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The InChIKey is OPDUZLOYSYAFSL-WUXMJOGZSA-N. The full InChI is InChI=1S/C36H33ClN2O6/c1-23(30(26-15-17-29(37)18-16-26)9-6-12-33-38-31-10-4-5-11-32(31)45-33)39(34(40)20-28(36(43)44)21-35(41)42)22-24-13-14-25-7-2-3-8-27(25)19-24/h2-8,10-19,23,28,30H,9,20-22H2,1H3,(H,41,42)(H,43,44)/b12-6+.
What are the key properties of 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid has a molecular weight of 625.12 g/mol, XLogP of 7.80, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-6-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 10817731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).