(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate

C46H32F2N2O4 — CID 165369593

IUPAC(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
SMILESO=C(CCCc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C46H32F2N2O4/c47-32-27-33(48)29-38(28-32)54-43(51)16-7-9-30-17-21-37(22-18-30)50-45(52)41-15-8-14-40-39(25-26-42(44(40)41)46(50)53)31-19-23-36(24-20-31)49(34-10-3-1-4-11-34)35-12-5-2-6-13-35/h1-6,8,10-15,17-29H,7,9,16H2
InChIKeyNJVGMABHRUSDHW-UHFFFAOYSA-N
MW714.77 g/mol
LogP10.98
Rot. Bonds10

About (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate

(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate (PubChem CID 165369593) has the molecular formula C46H32F2N2O4 and a molecular weight of 714.77 g/mol. Its IUPAC name is (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate.

Molecular Properties

Compound Name(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
PubChem CID165369593
Molecular FormulaC46H32F2N2O4
Molecular Weight714.77 g/mol
Exact Mass714.23
IUPAC Name(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
SMILESO=C(CCCc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1)Oc1cc(F)cc(F)c1
InChIInChI=1S/C46H32F2N2O4/c47-32-27-33(48)29-38(28-32)54-43(51)16-7-9-30-17-21-37(22-18-30)50-45(52)41-15-8-14-40-39(25-26-42(44(40)41)46(50)53)31-19-23-36(24-20-31)49(34-10-3-1-4-11-34)35-12-5-2-6-13-35/h1-6,8,10-15,17-29H,7,9,16H2
InChIKeyNJVGMABHRUSDHW-UHFFFAOYSA-N
XLogP10.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate
CID 166748326
6-[4-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)-N-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]anilino]phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 122229758
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
2-(3,4-diaminophenyl)-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinoline-1,3-dione
CID 170899501
6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)naphthalen-1-yl]-2-phenylbenzo[de]isoquinoline-1,3-dione;6-[4-(1,3-dioxo-2-phenylbenzo[de]isoquinolin-6-yl)phenyl]-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 158544126
5-[4-[2-[4-(1,3-dioxoisoindol-2-yl)phenyl]ethyl]phenyl]pentanoic acid
CID 56676513
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
2-phenyl-6-(6-phenylnaphthalen-2-yl)benzo[de]isoquinoline-1,3-dione
CID 137492354
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
[4-(1,3-dioxoisoindol-2-yl)phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19184538
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
6-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 177498733

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
The IUPAC name of (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate (CID 165369593) is (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate.
What is the SMILES notation for (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
The canonical SMILES for (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate is O=C(CCCc1ccc(N2C(=O)c3cccc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)ccc(c34)C2=O)cc1)Oc1cc(F)cc(F)c1.
What is the InChIKey of (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
The InChIKey is NJVGMABHRUSDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F2N2O4/c47-32-27-33(48)29-38(28-32)54-43(51)16-7-9-30-17-21-37(22-18-30)50-45(52)41-15-8-14-40-39(25-26-42(44(40)41)46(50)53)31-19-23-36(24-20-31)49(34-10-3-1-4-11-34)35-12-5-2-6-13-35/h1-6,8,10-15,17-29H,7,9,16H2.
What are the key properties of (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate?
(3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate has a molecular weight of 714.77 g/mol, XLogP of 10.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl) 4-[4-[1,3-dioxo-6-[4-(N-phenylanilino)phenyl]benzo[de]isoquinolin-2-yl]phenyl]butanoate is sourced from PubChem (CID 165369593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).