3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid

C35H30ClN3O4 — CID 58136730

IUPAC3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(c2ccc(Cn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)cc2)C2CCCC2)c1
InChIInChI=1S/C35H30ClN3O4/c36-27-18-16-25(17-19-27)32-29-10-3-4-11-30(29)34(41)39(38-32)21-22-12-14-24(15-13-22)31(23-6-1-2-7-23)33(40)37-28-9-5-8-26(20-28)35(42)43/h3-5,8-20,23,31H,1-2,6-7,21H2,(H,37,40)(H,42,43)
InChIKeyGTXTWAPDFQHHFJ-UHFFFAOYSA-N
MW592.10 g/mol
LogP7.38
Rot. Bonds8

About 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid

3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid (PubChem CID 58136730) has the molecular formula C35H30ClN3O4 and a molecular weight of 592.10 g/mol. Its IUPAC name is 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid
PubChem CID58136730
Molecular FormulaC35H30ClN3O4
Molecular Weight592.10 g/mol
Exact Mass591.19
IUPAC Name3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(c2ccc(Cn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)cc2)C2CCCC2)c1
InChIInChI=1S/C35H30ClN3O4/c36-27-18-16-25(17-19-27)32-29-10-3-4-11-30(29)34(41)39(38-32)21-22-12-14-24(15-13-22)31(23-6-1-2-7-23)33(40)37-28-9-5-8-26(20-28)35(42)43/h3-5,8-20,23,31H,1-2,6-7,21H2,(H,37,40)(H,42,43)
InChIKeyGTXTWAPDFQHHFJ-UHFFFAOYSA-N
XLogP7.38
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.10
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid (CID 58136730) is 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)C(c2ccc(Cn3nc(-c4ccc(Cl)cc4)c4ccccc4c3=O)cc2)C2CCCC2)c1.
What is the InChIKey of 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid?
The InChIKey is GTXTWAPDFQHHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O4/c36-27-18-16-25(17-19-27)32-29-10-3-4-11-30(29)34(41)39(38-32)21-22-12-14-24(15-13-22)31(23-6-1-2-7-23)33(40)37-28-9-5-8-26(20-28)35(42)43/h3-5,8-20,23,31H,1-2,6-7,21H2,(H,37,40)(H,42,43).
What are the key properties of 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid?
3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid has a molecular weight of 592.10 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]methyl]phenyl]-2-cyclopentylacetyl]amino]benzoic acid is sourced from PubChem (CID 58136730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).