4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid

C33H24FNO4 — CID 76567019

IUPAC4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
SMILESO=C(CC1=CC(=Cc2ccc(C(=O)O)cc2)c2ccc(F)cc21)NCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H24FNO4/c34-28-14-15-29-26(16-21-6-12-25(13-7-21)33(38)39)17-27(30(29)19-28)18-31(36)35-20-22-8-10-24(11-9-22)32(37)23-4-2-1-3-5-23/h1-17,19H,18,20H2,(H,35,36)(H,38,39)
InChIKeyKWDUNDBTSJXKAX-UHFFFAOYSA-N
MW517.56 g/mol
LogP6.40
Rot. Bonds8

About 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid

4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid (PubChem CID 76567019) has the molecular formula C33H24FNO4 and a molecular weight of 517.56 g/mol. Its IUPAC name is 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
PubChem CID76567019
Molecular FormulaC33H24FNO4
Molecular Weight517.56 g/mol
Exact Mass517.17
IUPAC Name4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid
SMILESO=C(CC1=CC(=Cc2ccc(C(=O)O)cc2)c2ccc(F)cc21)NCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C33H24FNO4/c34-28-14-15-29-26(16-21-6-12-25(13-7-21)33(38)39)17-27(30(29)19-28)18-31(36)35-20-22-8-10-24(11-9-22)32(37)23-4-2-1-3-5-23/h1-17,19H,18,20H2,(H,35,36)(H,38,39)
InChIKeyKWDUNDBTSJXKAX-UHFFFAOYSA-N
XLogP6.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid (CID 76567019) is 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid is O=C(CC1=CC(=Cc2ccc(C(=O)O)cc2)c2ccc(F)cc21)NCc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid?
The InChIKey is KWDUNDBTSJXKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FNO4/c34-28-14-15-29-26(16-21-6-12-25(13-7-21)33(38)39)17-27(30(29)19-28)18-31(36)35-20-22-8-10-24(11-9-22)32(37)23-4-2-1-3-5-23/h1-17,19H,18,20H2,(H,35,36)(H,38,39).
What are the key properties of 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid?
4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid has a molecular weight of 517.56 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[(4-benzoylphenyl)methylamino]-2-oxoethyl]-5-fluoroinden-1-ylidene]methyl]benzoic acid is sourced from PubChem (CID 76567019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).