2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate

C25H27N3O5 — CID 163323160

IUPAC2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-n1ncc2ccccc2c1=O
InChIInChI=1S/C25H27N3O5/c1-3-5-8-18(4-2)17-33-24(29)14-11-19-15-21(28(31)32)12-13-23(19)27-25(30)22-10-7-6-9-20(22)16-26-27/h6-7,9-16,18H,3-5,8,17H2,1-2H3/b14-11+
InChIKeyMJWZIUQELXHWCM-SDNWHVSQSA-N
MW449.51 g/mol
LogP5.07
Rot. Bonds10

About 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate

2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate (PubChem CID 163323160) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
PubChem CID163323160
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-n1ncc2ccccc2c1=O
InChIInChI=1S/C25H27N3O5/c1-3-5-8-18(4-2)17-33-24(29)14-11-19-15-21(28(31)32)12-13-23(19)27-25(30)22-10-7-6-9-20(22)16-26-27/h6-7,9-16,18H,3-5,8,17H2,1-2H3/b14-11+
InChIKeyMJWZIUQELXHWCM-SDNWHVSQSA-N
XLogP5.07
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323150
tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323137
methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323081
2-ethylhexyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331848
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-ethylhexyl 3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 91148394
2-ethylhexyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807720
2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
2-ethylhexyl 4-nitrobenzoate
CID 591313
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2R)-2-ethylhexyl] (E)-3-(2-phenylmethoxyphenyl)prop-2-enoate
CID 134837892
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate (CID 163323160) is 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-n1ncc2ccccc2c1=O.
What is the InChIKey of 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The InChIKey is MJWZIUQELXHWCM-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-5-8-18(4-2)17-33-24(29)14-11-19-15-21(28(31)32)12-13-23(19)27-25(30)22-10-7-6-9-20(22)16-26-27/h6-7,9-16,18H,3-5,8,17H2,1-2H3/b14-11+.
What are the key properties of 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate has a molecular weight of 449.51 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 163323160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).