[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate

C32H42N4O5 — CID 18654211

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3cc(N)c(O[C@H](C)CCCCCC)cc3[N+](=O)[O-])cc2)nc1
InChIInChI=1S/C32H42N4O5/c1-4-6-8-10-12-14-24-21-34-31(35-22-24)25-15-17-26(18-16-25)41-32(37)27-19-28(33)30(20-29(27)36(38)39)40-23(3)13-11-9-7-5-2/h15-23H,4-14,33H2,1-3H3/t23-/m1/s1
InChIKeyXGNKJFSTIMKQBT-HSZRJFAPSA-N
MW562.71 g/mol
LogP8.10
Rot. Bonds17

About [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate (PubChem CID 18654211) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate
PubChem CID18654211
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)c3cc(N)c(O[C@H](C)CCCCCC)cc3[N+](=O)[O-])cc2)nc1
InChIInChI=1S/C32H42N4O5/c1-4-6-8-10-12-14-24-21-34-31(35-22-24)25-15-17-26(18-16-25)41-32(37)27-19-28(33)30(20-29(27)36(38)39)40-23(3)13-11-9-7-5-2/h15-23H,4-14,33H2,1-3H3/t23-/m1/s1
InChIKeyXGNKJFSTIMKQBT-HSZRJFAPSA-N
XLogP8.10
TPSA130.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate
CID 22131825
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
5-[(7S)-7-methylnonyl]-2-[4-[(2R)-octan-2-yl]oxyphenyl]pyrimidine
CID 67826945
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate (CID 18654211) is [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate is CCCCCCCc1cnc(-c2ccc(OC(=O)c3cc(N)c(O[C@H](C)CCCCCC)cc3[N+](=O)[O-])cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate?
The InChIKey is XGNKJFSTIMKQBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-4-6-8-10-12-14-24-21-34-31(35-22-24)25-15-17-26(18-16-25)41-32(37)27-19-28(33)30(20-29(27)36(38)39)40-23(3)13-11-9-7-5-2/h15-23H,4-14,33H2,1-3H3/t23-/m1/s1.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate has a molecular weight of 562.71 g/mol, XLogP of 8.10, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 18654211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).