4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid

C43H34N2O4 — CID 91016673

IUPAC4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CN2C3=CC=CCC3=C(C3=C4CC=CC=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C43H34N2O4/c1-49-43(48)31-24-20-29(21-25-31)27-45-38-16-8-4-12-34(38)41(35-13-5-9-17-39(35)45)40-32-10-2-6-14-36(32)44(37-15-7-3-11-33(37)40)26-28-18-22-30(23-19-28)42(46)47/h2-10,12,14-25H,11,13,26-27H2,1H3,(H,46,47)
InChIKeyNWWIJSMNYYJHGW-UHFFFAOYSA-N
MW642.75 g/mol
LogP9.11
Rot. Bonds7

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

4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid (PubChem CID 91016673) has the molecular formula C43H34N2O4 and a molecular weight of 642.75 g/mol. Its IUPAC name is 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid
PubChem CID91016673
Molecular FormulaC43H34N2O4
Molecular Weight642.75 g/mol
Exact Mass642.25
IUPAC Name4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(CN2C3=CC=CCC3=C(C3=C4CC=CC=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1
InChIInChI=1S/C43H34N2O4/c1-49-43(48)31-24-20-29(21-25-31)27-45-38-16-8-4-12-34(38)41(35-13-5-9-17-39(35)45)40-32-10-2-6-14-36(32)44(37-15-7-3-11-33(37)40)26-28-18-22-30(23-19-28)42(46)47/h2-10,12,14-25H,11,13,26-27H2,1H3,(H,46,47)
InChIKeyNWWIJSMNYYJHGW-UHFFFAOYSA-N
XLogP9.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[9-[10-[(4-carboxyphenyl)methyl]-2-fluoro-1H-acridin-9-yl]-2-fluoro-1H-acridin-10-yl]methyl]benzoic acid
CID 91246232
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
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lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 17047028
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
methyl 4-(1,3-dibenzyl-1,3-diazinan-2-yl)benzoate
CID 992690
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid?
The IUPAC name of 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid (CID 91016673) is 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid is COC(=O)c1ccc(CN2C3=CC=CCC3=C(C3=C4CC=CC=C4N(Cc4ccc(C(=O)O)cc4)c4ccccc43)c3ccccc32)cc1.
What is the InChIKey of 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid?
The InChIKey is NWWIJSMNYYJHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2O4/c1-49-43(48)31-24-20-29(21-25-31)27-45-38-16-8-4-12-34(38)41(35-13-5-9-17-39(35)45)40-32-10-2-6-14-36(32)44(37-15-7-3-11-33(37)40)26-28-18-22-30(23-19-28)42(46)47/h2-10,12,14-25H,11,13,26-27H2,1H3,(H,46,47).
What are the key properties of 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid?
4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid has a molecular weight of 642.75 g/mol, XLogP of 9.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-[10-[(4-methoxycarbonylphenyl)methyl]-1H-acridin-9-yl]-1H-acridin-10-yl]methyl]benzoic acid is sourced from PubChem (CID 91016673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).