4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid

C42H30F2N2O4 — CID 91246232

IUPAC4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C3=CC=C(F)CC3=C(C3=C4CC(F)=CC=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C42H30F2N2O4/c43-29-17-19-37-33(21-29)39(31-5-1-3-7-35(31)45(37)23-25-9-13-27(14-10-25)41(47)48)40-32-6-2-4-8-36(32)46(38-20-18-30(44)22-34(38)40)24-26-11-15-28(16-12-26)42(49)50/h1-20H,21-24H2,(H,47,48)(H,49,50)
InChIKeyGZISWQNVJUYZMB-UHFFFAOYSA-N
MW664.71 g/mol
LogP9.61
Rot. Bonds7

About 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid

4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid (PubChem CID 91246232) has the molecular formula C42H30F2N2O4 and a molecular weight of 664.71 g/mol. Its IUPAC name is 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid
PubChem CID91246232
Molecular FormulaC42H30F2N2O4
Molecular Weight664.71 g/mol
Exact Mass664.22
IUPAC Name4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C3=CC=C(F)CC3=C(C3=C4CC(F)=CC=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C42H30F2N2O4/c43-29-17-19-37-33(21-29)39(31-5-1-3-7-35(31)45(37)23-25-9-13-27(14-10-25)41(47)48)40-32-6-2-4-8-36(32)46(38-20-18-30(44)22-34(38)40)24-26-11-15-28(16-12-26)42(49)50/h1-20H,21-24H2,(H,47,48)(H,49,50)
InChIKeyGZISWQNVJUYZMB-UHFFFAOYSA-N
XLogP9.61
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid
CID 91016673
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CID 91229468
4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
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CID 11708944
4-(1,2-dihydroimidazo[1,2-a]benzimidazol-4-ylmethyl)benzoic acid;hydrobromide
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CID 141175126
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
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CID 67234010
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
4-[(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)methyl]benzoic acid
CID 68895235
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid?
The IUPAC name of 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid (CID 91246232) is 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C3=CC=C(F)CC3=C(C3=C4CC(F)=CC=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid?
The InChIKey is GZISWQNVJUYZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F2N2O4/c43-29-17-19-37-33(21-29)39(31-5-1-3-7-35(31)45(37)23-25-9-13-27(14-10-25)41(47)48)40-32-6-2-4-8-36(32)46(38-20-18-30(44)22-34(38)40)24-26-11-15-28(16-12-26)42(49)50/h1-20H,21-24H2,(H,47,48)(H,49,50).
What are the key properties of 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid?
4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid has a molecular weight of 664.71 g/mol, XLogP of 9.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid is sourced from PubChem (CID 91246232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).