4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid

C27H26N4O4 — CID 20819178

IUPAC4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O4/c32-24(28-16-3-17-29-25-22-4-1-2-5-23(22)26(33)31-30-25)15-8-18-6-9-19(10-7-18)20-11-13-21(14-12-20)27(34)35/h1-2,4-7,9-14H,3,8,15-17H2,(H,28,32)(H,29,30)(H,31,33)(H,34,35)
InChIKeyHFFAEDYMHMVGFZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.84
Rot. Bonds10

About 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid

4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid (PubChem CID 20819178) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
PubChem CID20819178
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O4/c32-24(28-16-3-17-29-25-22-4-1-2-5-23(22)26(33)31-30-25)15-8-18-6-9-19(10-7-18)20-11-13-21(14-12-20)27(34)35/h1-2,4-7,9-14H,3,8,15-17H2,(H,28,32)(H,29,30)(H,31,33)(H,34,35)
InChIKeyHFFAEDYMHMVGFZ-UHFFFAOYSA-N
XLogP3.84
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenoxyphenyl)propanamide
CID 20819471
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-2-phenylsulfanylacetamide
CID 20819446
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-phenylbut-3-enamide
CID 91248532
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819045
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 20819375
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
5-oxo-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-5-thiophen-2-ylpentanamide
CID 20819233

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid (CID 20819178) is 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid is O=C(CCc1ccc(-c2ccc(C(=O)O)cc2)cc1)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid?
The InChIKey is HFFAEDYMHMVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-24(28-16-3-17-29-25-22-4-1-2-5-23(22)26(33)31-30-25)15-8-18-6-9-19(10-7-18)20-11-13-21(14-12-20)27(34)35/h1-2,4-7,9-14H,3,8,15-17H2,(H,28,32)(H,29,30)(H,31,33)(H,34,35).
What are the key properties of 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid?
4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid has a molecular weight of 470.53 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]phenyl]benzoic acid is sourced from PubChem (CID 20819178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).