3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane

C22H24N2O4 — CID 169219769

IUPAC3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
SMILESCC.O=C(O)c1cccc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)c1
InChIInChI=1S/C20H18N2O4.C2H6/c23-19-16-8-7-15(26-14-5-2-6-14)11-17(16)18(21-22-19)10-12-3-1-4-13(9-12)20(24)25;1-2/h1,3-4,7-9,11,14H,2,5-6,10H2,(H,22,23)(H,24,25);1-2H3
InChIKeyLIOBSCMTAGPHPP-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.17
Rot. Bonds5

About 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane

3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane (PubChem CID 169219769) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane.

Molecular Properties

Compound Name3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
PubChem CID169219769
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
SMILESCC.O=C(O)c1cccc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)c1
InChIInChI=1S/C20H18N2O4.C2H6/c23-19-16-8-7-15(26-14-5-2-6-14)11-17(16)18(21-22-19)10-12-3-1-4-13(9-12)20(24)25;1-2/h1,3-4,7-9,11,14H,2,5-6,10H2,(H,22,23)(H,24,25);1-2H3
InChIKeyLIOBSCMTAGPHPP-UHFFFAOYSA-N
XLogP4.17
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558
6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
CID 169220024
methyl 5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2,3-dihydro-1-benzofuran-7-carboxylate
CID 169219975
4-[[2-chloro-3-(piperazine-1-carbonyl)phenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
CID 169220345
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
4-[[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carbonyl)-4-fluorophenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
CID 169220259
3-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoic acid
CID 59755768
6-[4-[4-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220378
6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 169219592
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
6-[4-[3-bromo-5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;methyl 3-bromo-5-(hydroxymethyl)benzoate
CID 175931497

Frequently Asked Questions

What is the IUPAC name of 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane?
The IUPAC name of 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane (CID 169219769) is 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane.
What is the SMILES notation for 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane?
The canonical SMILES for 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane is CC.O=C(O)c1cccc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)c1.
What is the InChIKey of 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane?
The InChIKey is LIOBSCMTAGPHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4.C2H6/c23-19-16-8-7-15(26-14-5-2-6-14)11-17(16)18(21-22-19)10-12-3-1-4-13(9-12)20(24)25;1-2/h1,3-4,7-9,11,14H,2,5-6,10H2,(H,22,23)(H,24,25);1-2H3.
What are the key properties of 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane?
3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane has a molecular weight of 380.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane is sourced from PubChem (CID 169219769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).