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

C37H34N2O8 — CID 10532102

IUPAC2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C37H34N2O8/c1-23(39(35(40)19-28(37(43)44)20-36(41)42)21-24-13-14-25-7-2-3-8-26(25)17-24)29(27-15-16-32-33(18-27)46-22-45-32)9-6-12-34-38-30-10-4-5-11-31(30)47-34/h2-8,10-18,23,28-29H,9,19-22H2,1H3,(H,41,42)(H,43,44)/b12-6+
InChIKeyFGBJHPNBIPVZKR-WUXMJOGZSA-N
MW634.69 g/mol
LogP6.88
Rot. Bonds13

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

2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (PubChem CID 10532102) has the molecular formula C37H34N2O8 and a molecular weight of 634.69 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
PubChem CID10532102
Molecular FormulaC37H34N2O8
Molecular Weight634.69 g/mol
Exact Mass634.23
IUPAC Name2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
SMILESCC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C37H34N2O8/c1-23(39(35(40)19-28(37(43)44)20-36(41)42)21-24-13-14-25-7-2-3-8-26(25)17-24)29(27-15-16-32-33(18-27)46-22-45-32)9-6-12-34-38-30-10-4-5-11-31(30)47-34/h2-8,10-18,23,28-29H,9,19-22H2,1H3,(H,41,42)(H,43,44)/b12-6+
InChIKeyFGBJHPNBIPVZKR-WUXMJOGZSA-N
XLogP6.88
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)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)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (CID 10532102) is 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is CC(C(C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
The InChIKey is FGBJHPNBIPVZKR-WUXMJOGZSA-N. The full InChI is InChI=1S/C37H34N2O8/c1-23(39(35(40)19-28(37(43)44)20-36(41)42)21-24-13-14-25-7-2-3-8-26(25)17-24)29(27-15-16-32-33(18-27)46-22-45-32)9-6-12-34-38-30-10-4-5-11-31(30)47-34/h2-8,10-18,23,28-29H,9,19-22H2,1H3,(H,41,42)(H,43,44)/b12-6+.
What are the key properties of 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?
2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid has a molecular weight of 634.69 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 10532102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).