(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C32H25NO4 — CID 57329018

IUPAC(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(N(Cc2cccc3ccccc23)Cc2cccc3ccccc23)c1
InChIInChI=1S/C32H25NO4/c34-30(19-31(35)32(36)37)24-12-7-15-27(18-24)33(20-25-13-5-10-22-8-1-3-16-28(22)25)21-26-14-6-11-23-9-2-4-17-29(23)26/h1-19,34H,20-21H2,(H,36,37)/b30-19-
InChIKeySRQZBSJVSWUDEP-FSGOGVSDSA-N
MW487.56 g/mol
LogP6.75
Rot. Bonds8

About (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 57329018) has the molecular formula C32H25NO4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID57329018
Molecular FormulaC32H25NO4
Molecular Weight487.56 g/mol
Exact Mass487.18
IUPAC Name(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccc(N(Cc2cccc3ccccc23)Cc2cccc3ccccc23)c1
InChIInChI=1S/C32H25NO4/c34-30(19-31(35)32(36)37)24-12-7-15-27(18-24)33(20-25-13-5-10-22-8-1-3-16-28(22)25)21-26-14-6-11-23-9-2-4-17-29(23)26/h1-19,34H,20-21H2,(H,36,37)/b30-19-
InChIKeySRQZBSJVSWUDEP-FSGOGVSDSA-N
XLogP6.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 57329018) is (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccc(N(Cc2cccc3ccccc23)Cc2cccc3ccccc23)c1.
What is the InChIKey of (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is SRQZBSJVSWUDEP-FSGOGVSDSA-N. The full InChI is InChI=1S/C32H25NO4/c34-30(19-31(35)32(36)37)24-12-7-15-27(18-24)33(20-25-13-5-10-22-8-1-3-16-28(22)25)21-26-14-6-11-23-9-2-4-17-29(23)26/h1-19,34H,20-21H2,(H,36,37)/b30-19-.
What are the key properties of (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 487.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[bis(naphthalen-1-ylmethyl)amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 57329018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).