[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate

C35H42FN3O8 — CID 18654212

IUPAC[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate
SMILESCCCCCCCC1COC(c2ccc(-c3ccc(OC(=O)c4cc([N+](=O)[O-])c(OC(=O)[C@H](F)CCCC)cc4N)cc3)nc2)OC1
InChIInChI=1S/C35H42FN3O8/c1-3-5-7-8-9-10-23-21-44-35(45-22-23)25-14-17-30(38-20-25)24-12-15-26(16-13-24)46-33(40)27-18-31(39(42)43)32(19-29(27)37)47-34(41)28(36)11-6-4-2/h12-20,23,28,35H,3-11,21-22,37H2,1-2H3/t23?,28-,35?/m1/s1
InChIKeyFUTSBCXFAHKSIC-AHROLGEKSA-N
MW651.73 g/mol
LogP7.91
Rot. Bonds16

About [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate

[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate (PubChem CID 18654212) has the molecular formula C35H42FN3O8 and a molecular weight of 651.73 g/mol. Its IUPAC name is [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate.

Molecular Properties

Compound Name[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate
PubChem CID18654212
Molecular FormulaC35H42FN3O8
Molecular Weight651.73 g/mol
Exact Mass651.30
IUPAC Name[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate
SMILESCCCCCCCC1COC(c2ccc(-c3ccc(OC(=O)c4cc([N+](=O)[O-])c(OC(=O)[C@H](F)CCCC)cc4N)cc3)nc2)OC1
InChIInChI=1S/C35H42FN3O8/c1-3-5-7-8-9-10-23-21-44-35(45-22-23)25-14-17-30(38-20-25)24-12-15-26(16-13-24)46-33(40)27-18-31(39(42)43)32(19-29(27)37)47-34(41)28(36)11-6-4-2/h12-20,23,28,35H,3-11,21-22,37H2,1-2H3/t23?,28-,35?/m1/s1
InChIKeyFUTSBCXFAHKSIC-AHROLGEKSA-N
XLogP7.91
TPSA153.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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
[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate
CID 18654229
2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 19821390
2-(3-fluoro-4-octylphenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 19821346
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
[4-(4-dec-9-enoxyphenyl)phenyl] 2-amino-5-nitro-4-(3-octoxypropanoyloxy)benzoate
CID 70296235
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
5-(5-butyl-1,3-dioxan-2-yl)-2-(4-chloro-3-fluorophenyl)pyridine
CID 19812592

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate?
The IUPAC name of [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate (CID 18654212) is [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate.
What is the SMILES notation for [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate?
The canonical SMILES for [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate is CCCCCCCC1COC(c2ccc(-c3ccc(OC(=O)c4cc([N+](=O)[O-])c(OC(=O)[C@H](F)CCCC)cc4N)cc3)nc2)OC1.
What is the InChIKey of [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate?
The InChIKey is FUTSBCXFAHKSIC-AHROLGEKSA-N. The full InChI is InChI=1S/C35H42FN3O8/c1-3-5-7-8-9-10-23-21-44-35(45-22-23)25-14-17-30(38-20-25)24-12-15-26(16-13-24)46-33(40)27-18-31(39(42)43)32(19-29(27)37)47-34(41)28(36)11-6-4-2/h12-20,23,28,35H,3-11,21-22,37H2,1-2H3/t23?,28-,35?/m1/s1.
What are the key properties of [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate?
[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate has a molecular weight of 651.73 g/mol, XLogP of 7.91, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate is sourced from PubChem (CID 18654212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).