[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C34H39NO8 — CID 19809937

IUPAC[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H39NO8/c1-4-5-8-21-40-29-16-11-26(12-17-29)28-15-20-32(31(24-28)35(38)39)43-34(37)27-13-18-30(19-14-27)41-22-9-6-7-10-23-42-33(36)25(2)3/h11-20,24H,2,4-10,21-23H2,1,3H3
InChIKeyBOVRNYMUQMYAGG-UHFFFAOYSA-N
MW589.69 g/mol
LogP8.11
Rot. Bonds18

About [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 19809937) has the molecular formula C34H39NO8 and a molecular weight of 589.69 g/mol. Its IUPAC name is [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID19809937
Molecular FormulaC34H39NO8
Molecular Weight589.69 g/mol
Exact Mass589.27
IUPAC Name[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H39NO8/c1-4-5-8-21-40-29-16-11-26(12-17-29)28-15-20-32(31(24-28)35(38)39)43-34(37)27-13-18-30(19-14-27)41-22-9-6-7-10-23-42-33(36)25(2)3/h11-20,24H,2,4-10,21-23H2,1,3H3
InChIKeyBOVRNYMUQMYAGG-UHFFFAOYSA-N
XLogP8.11
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(4-hexoxyphenyl)-2-nitrophenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 19809881
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809902
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 19809949
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 67914651
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
CID 54400125
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
CID 54314434
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 19809937) is [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCC)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is BOVRNYMUQMYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO8/c1-4-5-8-21-40-29-16-11-26(12-17-29)28-15-20-32(31(24-28)35(38)39)43-34(37)27-13-18-30(19-14-27)41-22-9-6-7-10-23-42-33(36)25(2)3/h11-20,24H,2,4-10,21-23H2,1,3H3.
What are the key properties of [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 589.69 g/mol, XLogP of 8.11, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 19809937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).