About 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 142036250) has the molecular formula C39H37N3O5
and a molecular weight of 627.74 g/mol. Its IUPAC name is 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid.
Molecular Properties
| Compound Name | 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid |
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| PubChem CID | 142036250 |
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| Molecular Formula | C39H37N3O5 |
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| Molecular Weight | 627.74 g/mol |
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| Exact Mass | 627.27 |
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| IUPAC Name | 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid |
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| SMILES | C=C(Nc1ccc(CC(=O)N2CC(Oc3ccc4ccccc4c3)CC2COc2ccc(C(=O)O)cc2)cc1)Nc1ccccc1C |
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| InChI | InChI=1S/C39H37N3O5/c1-26-7-3-6-10-37(26)41-27(2)40-32-16-11-28(12-17-32)21-38(43)42-24-36(47-35-20-13-29-8-4-5-9-31(29)22-35)23-33(42)25-46-34-18-14-30(15-19-34)39(44)45/h3-20,22,33,36,40-41H,2,21,23-25H2,1H3,(H,44,45) |
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| InChIKey | BOEISDZMNZVHQT-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 100.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.74 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid (CID 142036250) is 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid is C=C(Nc1ccc(CC(=O)N2CC(Oc3ccc4ccccc4c3)CC2COc2ccc(C(=O)O)cc2)cc1)Nc1ccccc1C.
What is the InChIKey of 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is BOEISDZMNZVHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O5/c1-26-7-3-6-10-37(26)41-27(2)40-32-16-11-28(12-17-32)21-38(43)42-24-36(47-35-20-13-29-8-4-5-9-31(29)22-35)23-33(42)25-46-34-18-14-30(15-19-34)39(44)45/h3-20,22,33,36,40-41H,2,21,23-25H2,1H3,(H,44,45).
What are the key properties of 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid?
4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 627.74 g/mol, XLogP of 7.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 142036250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).