[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate

C35H52N2O7 — CID 22131825

IUPAC[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate
SMILESCCCCCCCCCCC1COC(c2ccc(OC(=O)c3cc(N)c(OC(C)CCCCCC)cc3[N+](=O)[O-])cc2)OC1
InChIInChI=1S/C35H52N2O7/c1-4-6-8-10-11-12-13-15-17-27-24-41-35(42-25-27)28-18-20-29(21-19-28)44-34(38)30-22-31(36)33(23-32(30)37(39)40)43-26(3)16-14-9-7-5-2/h18-23,26-27,35H,4-17,24-25,36H2,1-3H3
InChIKeyDMDDUQDCMQPHLV-UHFFFAOYSA-N
MW612.81 g/mol
LogP9.33
Rot. Bonds20

About [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate

[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate (PubChem CID 22131825) has the molecular formula C35H52N2O7 and a molecular weight of 612.81 g/mol. Its IUPAC name is [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate
PubChem CID22131825
Molecular FormulaC35H52N2O7
Molecular Weight612.81 g/mol
Exact Mass612.38
IUPAC Name[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate
SMILESCCCCCCCCCCC1COC(c2ccc(OC(=O)c3cc(N)c(OC(C)CCCCCC)cc3[N+](=O)[O-])cc2)OC1
InChIInChI=1S/C35H52N2O7/c1-4-6-8-10-11-12-13-15-17-27-24-41-35(42-25-27)28-18-20-29(21-19-28)44-34(38)30-22-31(36)33(23-32(30)37(39)40)43-26(3)16-14-9-7-5-2/h18-23,26-27,35H,4-17,24-25,36H2,1-3H3
InChIKeyDMDDUQDCMQPHLV-UHFFFAOYSA-N
XLogP9.33
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 59.33
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-heptylpyrimidin-2-yl)phenyl] 5-amino-2-nitro-4-[(2R)-octan-2-yl]oxybenzoate
CID 18654211
[4-[5-[(E)-hept-1-enyl]-1,3-dioxan-2-yl]phenyl] 5-amino-4-[(2R)-2-fluorohexanoyl]oxy-2-nitrobenzoate
CID 18654229
[4-[5-(5-heptyl-1,3-dioxan-2-yl)-2-pyridinyl]phenyl] 2-amino-4-[(2R)-2-fluorohexanoyl]oxy-5-nitrobenzoate
CID 18654212
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(4-methylhexoxy)benzoate
CID 57136920
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
CID 19834815
2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
CID 19834759
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962

Frequently Asked Questions

What is the IUPAC name of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate?
The IUPAC name of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate (CID 22131825) is [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate.
What is the SMILES notation for [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate?
The canonical SMILES for [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate is CCCCCCCCCCC1COC(c2ccc(OC(=O)c3cc(N)c(OC(C)CCCCCC)cc3[N+](=O)[O-])cc2)OC1.
What is the InChIKey of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate?
The InChIKey is DMDDUQDCMQPHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O7/c1-4-6-8-10-11-12-13-15-17-27-24-41-35(42-25-27)28-18-20-29(21-19-28)44-34(38)30-22-31(36)33(23-32(30)37(39)40)43-26(3)16-14-9-7-5-2/h18-23,26-27,35H,4-17,24-25,36H2,1-3H3.
What are the key properties of [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate?
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate has a molecular weight of 612.81 g/mol, XLogP of 9.33, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decyl-1,3-dioxan-2-yl)phenyl] 5-amino-2-nitro-4-octan-2-yloxybenzoate is sourced from PubChem (CID 22131825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).