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

C40H37NO7 — CID 18705235

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

2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (PubChem CID 18705235) has the molecular formula C40H37NO7 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
• PubChem CID: 18705235
• Molecular Formula: C40H37NO7
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.26
• IUPAC Name: 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid
• SMILES: CC(C(C/C=C/c1ccc2ccccc2c1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)CC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C40H37NO7/c1-26(41(38(42)22-34(40(45)46)23-39(43)44)24-28-14-16-30-9-3-5-11-32(30)20-28)35(33-17-18-36-37(21-33)48-25-47-36)12-6-7-27-13-15-29-8-2-4-10-31(29)19-27/h2-11,13-21,26,34-35H,12,22-25H2,1H3,(H,43,44)(H,45,46)/b7-6+
• InChIKey: GEVYRIWOVHFRMM-VOTSOKGWSA-N
• XLogP: 7.89
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-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-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid (CID 18705235) is 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-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-naphthalen-2-ylhex-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-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is CC(C(C/C=C/c1ccc2ccccc2c1)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-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?

The InChIKey is GEVYRIWOVHFRMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C40H37NO7/c1-26(41(38(42)22-34(40(45)46)23-39(43)44)24-28-14-16-30-9-3-5-11-32(30)20-28)35(33-17-18-36-37(21-33)48-25-47-36)12-6-7-27-13-15-29-8-2-4-10-31(29)19-27/h2-11,13-21,26,34-35H,12,22-25H2,1H3,(H,43,44)(H,45,46)/b7-6+.

What are the key properties of 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid?

2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid has a molecular weight of 643.74 g/mol, XLogP of 7.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)-6-naphthalen-2-ylhex-5-en-2-yl]-(naphthalen-2-ylmethyl)amino]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 18705235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).