5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid

C39H34N2O11 — CID 139788506

IUPAC5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C39H34N2O11/c1-21(26(25-15-16-29-30(18-25)50-20-49-29)9-6-12-31-40-27-10-4-5-11-28(27)51-31)41(19-22-13-14-23-7-2-3-8-24(23)17-22)36(42)34-32(37(43)44)33(38(45)46)35(52-34)39(47)48/h2-8,10-18,21,26,32-35H,9,19-20H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b12-6+
InChIKeyIOTOJUHEYBYSRO-WUXMJOGZSA-N
MW706.70 g/mol
LogP5.57
Rot. Bonds12

About 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid

5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid (PubChem CID 139788506) has the molecular formula C39H34N2O11 and a molecular weight of 706.70 g/mol. Its IUPAC name is 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid
PubChem CID139788506
Molecular FormulaC39H34N2O11
Molecular Weight706.70 g/mol
Exact Mass706.22
IUPAC Name5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C39H34N2O11/c1-21(26(25-15-16-29-30(18-25)50-20-49-29)9-6-12-31-40-27-10-4-5-11-28(27)51-31)41(19-22-13-14-23-7-2-3-8-24(23)17-22)36(42)34-32(37(43)44)33(38(45)46)35(52-34)39(47)48/h2-8,10-18,21,26,32-35H,9,19-20H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b12-6+
InChIKeyIOTOJUHEYBYSRO-WUXMJOGZSA-N
XLogP5.57
TPSA185.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid with MolForge

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Related Compounds

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CID 44282880
CID 44283183
CID 44283183
CID 44283213
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CID 44283215
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CID 9962301
CID 9962301
CID 145973890
CID 145973890
CID 145974258
CID 145974258

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid?
The IUPAC name of 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid (CID 139788506) is 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid.
What is the SMILES notation for 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid?
The canonical SMILES for 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid is CC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)C1OC(C(=O)O)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid?
The InChIKey is IOTOJUHEYBYSRO-WUXMJOGZSA-N. The full InChI is InChI=1S/C39H34N2O11/c1-21(26(25-15-16-29-30(18-25)50-20-49-29)9-6-12-31-40-27-10-4-5-11-28(27)51-31)41(19-22-13-14-23-7-2-3-8-24(23)17-22)36(42)34-32(37(43)44)33(38(45)46)35(52-34)39(47)48/h2-8,10-18,21,26,32-35H,9,19-20H2,1H3,(H,43,44)(H,45,46)(H,47,48)/b12-6+.
What are the key properties of 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid?
5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid has a molecular weight of 706.70 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]oxolane-2,3,4-tricarboxylic acid is sourced from PubChem (CID 139788506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).