4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde

C22H20ClFN4O4 — CID 159958057

IUPAC4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde
SMILESNc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl.O=Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O.C7H4FNO3/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14;8-6-2-1-5(4-10)3-7(6)9(11)12/h5-7H,1-4,8,17H2,(H,19,20);1-4H
InChIKeyOCYVOTNITCZDNY-UHFFFAOYSA-N
MW458.88 g/mol
LogP4.02
Rot. Bonds4

About 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde

4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde (PubChem CID 159958057) has the molecular formula C22H20ClFN4O4 and a molecular weight of 458.88 g/mol. Its IUPAC name is 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde
PubChem CID159958057
Molecular FormulaC22H20ClFN4O4
Molecular Weight458.88 g/mol
Exact Mass458.12
IUPAC Name4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde
SMILESNc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl.O=Cc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O.C7H4FNO3/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14;8-6-2-1-5(4-10)3-7(6)9(11)12/h5-7H,1-4,8,17H2,(H,19,20);1-4H
InChIKeyOCYVOTNITCZDNY-UHFFFAOYSA-N
XLogP4.02
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.88
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-fluorobenzamide
CID 5332661
N'-[(Z)-(4-Chloro-3-nitrophenyl)methylidene]-4-fluorobenzohydrazide
CID 5405497
5-(4-chlorophenyl)-4-(2,6-difluoro-4-nitrophenyl)-6-methyl-2H-pyridazin-3-one
CID 57793909
3-(4-chlorophenyl)-5-[(3-nitrophenyl)methyl]-1H-pyridazin-6-one
CID 45029076
N-[(4-chloro-3-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 777220
N-[(4-chloro-3-nitrophenyl)methylideneamino]-3-fluorobenzamide
CID 795238
4-chloro-N-[(4-fluorophenyl)methylideneamino]-3-nitrobenzamide
CID 905374
4-chloro-N'-[3-(4-fluorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 3415524
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-fluorobenzamide
CID 5407687
4-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-3-nitrobenzamide
CID 5416770
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-fluorobenzamide
CID 5695123
4-chloro-N'-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 5819676

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde?
The IUPAC name of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde (CID 159958057) is 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde is Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1Cl.O=Cc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde?
The InChIKey is OCYVOTNITCZDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O.C7H4FNO3/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(20)19-18-14;8-6-2-1-5(4-10)3-7(6)9(11)12/h5-7H,1-4,8,17H2,(H,19,20);1-4H.
What are the key properties of 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde?
4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde has a molecular weight of 458.88 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-chlorophenyl)methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;4-fluoro-3-nitrobenzaldehyde is sourced from PubChem (CID 159958057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).