[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate

C29H23ClN4O2 — CID 90960746

IUPAC[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate
SMILESO=C(OC(CCc1ccncc1)c1nnc(Nc2ccc(Cl)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C29H23ClN4O2/c30-22-11-13-23(14-12-22)32-28-25-9-5-4-8-24(25)27(33-34-28)26(15-10-20-16-18-31-19-17-20)36-29(35)21-6-2-1-3-7-21/h1-9,11-14,16-19,26H,10,15H2,(H,32,34)
InChIKeyHBZPBZGDSPWRDL-UHFFFAOYSA-N
MW494.98 g/mol
LogP6.95
Rot. Bonds8

About [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate

[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate (PubChem CID 90960746) has the molecular formula C29H23ClN4O2 and a molecular weight of 494.98 g/mol. Its IUPAC name is [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate.

Molecular Properties

Compound Name[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate
PubChem CID90960746
Molecular FormulaC29H23ClN4O2
Molecular Weight494.98 g/mol
Exact Mass494.15
IUPAC Name[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate
SMILESO=C(OC(CCc1ccncc1)c1nnc(Nc2ccc(Cl)cc2)c2ccccc12)c1ccccc1
InChIInChI=1S/C29H23ClN4O2/c30-22-11-13-23(14-12-22)32-28-25-9-5-4-8-24(25)27(33-34-28)26(15-10-20-16-18-31-19-17-20)36-29(35)21-6-2-1-3-7-21/h1-9,11-14,16-19,26H,10,15H2,(H,32,34)
InChIKeyHBZPBZGDSPWRDL-UHFFFAOYSA-N
XLogP6.95
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate with MolForge

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Related Compounds

azanium;N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;pentanedioic acid
CID 15604672
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
CID 71584923
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
N-[4-(4-chloroanilino)-1-(pyridin-4-ylmethyl)phthalazin-6-yl]acetamide
CID 22741999
2-(4-chlorophenyl)-4-pyridin-4-ylbutanoic acid
CID 79019511
N-(4-chlorophenyl)-8-methyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 102369950
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
CID 5292441
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine
CID 6419378
4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide
CID 91180825
1-N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazine-1,7-diamine;hydrochloride
CID 22741956
3-N-(4-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055212

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate?
The IUPAC name of [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate (CID 90960746) is [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate.
What is the SMILES notation for [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate?
The canonical SMILES for [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate is O=C(OC(CCc1ccncc1)c1nnc(Nc2ccc(Cl)cc2)c2ccccc12)c1ccccc1.
What is the InChIKey of [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate?
The InChIKey is HBZPBZGDSPWRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c30-22-11-13-23(14-12-22)32-28-25-9-5-4-8-24(25)27(33-34-28)26(15-10-20-16-18-31-19-17-20)36-29(35)21-6-2-1-3-7-21/h1-9,11-14,16-19,26H,10,15H2,(H,32,34).
What are the key properties of [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate?
[1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate has a molecular weight of 494.98 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-chloroanilino)phthalazin-1-yl]-3-pyridin-4-ylpropyl] benzoate is sourced from PubChem (CID 90960746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).