[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C28H27NO8 — CID 67914651

IUPAC[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H27NO8/c1-4-34-23-11-6-20(7-12-23)22-10-15-26(25(18-22)29(32)33)37-28(31)21-8-13-24(14-9-21)35-16-5-17-36-27(30)19(2)3/h6-15,18H,2,4-5,16-17H2,1,3H3
InChIKeyBTXLGAJEEBWCHM-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.77
Rot. Bonds12

About [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 67914651) has the molecular formula C28H27NO8 and a molecular weight of 505.52 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
PubChem CID67914651
Molecular FormulaC28H27NO8
Molecular Weight505.52 g/mol
Exact Mass505.17
IUPAC Name[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C28H27NO8/c1-4-34-23-11-6-20(7-12-23)22-10-15-26(25(18-22)29(32)33)37-28(31)21-8-13-24(14-9-21)35-16-5-17-36-27(30)19(2)3/h6-15,18H,2,4-5,16-17H2,1,3H3
InChIKeyBTXLGAJEEBWCHM-UHFFFAOYSA-N
XLogP5.77
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.77
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-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 19809949
[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809937
[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
12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
CID 54400125
9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
CID 54314434
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[2,3,5-trifluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 160623943
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The IUPAC name of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 67914651) is [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.
What is the SMILES notation for [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The canonical SMILES for [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
The InChIKey is BTXLGAJEEBWCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8/c1-4-34-23-11-6-20(7-12-23)22-10-15-26(25(18-22)29(32)33)37-28(31)21-8-13-24(14-9-21)35-16-5-17-36-27(30)19(2)3/h6-15,18H,2,4-5,16-17H2,1,3H3.
What are the key properties of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 505.52 g/mol, XLogP of 5.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 67914651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).