[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate

C30H31NO8 — CID 19809949

IUPAC[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H31NO8/c1-4-36-25-13-8-22(9-14-25)24-12-17-28(27(20-24)31(34)35)39-30(33)23-10-15-26(16-11-23)37-18-6-5-7-19-38-29(32)21(2)3/h8-17,20H,2,4-7,18-19H2,1,3H3
InChIKeyQRBYYGBLGWNWAT-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.55
Rot. Bonds14

About [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate

[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate (PubChem CID 19809949) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
PubChem CID19809949
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C30H31NO8/c1-4-36-25-13-8-22(9-14-25)24-12-17-28(27(20-24)31(34)35)39-30(33)23-10-15-26(16-11-23)37-18-6-5-7-19-38-29(32)21(2)3/h8-17,20H,2,4-7,18-19H2,1,3H3
InChIKeyQRBYYGBLGWNWAT-UHFFFAOYSA-N
XLogP6.55
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.55
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-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 67914651
[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
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
(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
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
The IUPAC name of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate (CID 19809949) is [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate.
What is the SMILES notation for [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
The canonical SMILES for [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate is C=C(C)C(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
The InChIKey is QRBYYGBLGWNWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-4-36-25-13-8-22(9-14-25)24-12-17-28(27(20-24)31(34)35)39-30(33)23-10-15-26(16-11-23)37-18-6-5-7-19-38-29(32)21(2)3/h8-17,20H,2,4-7,18-19H2,1,3H3.
What are the key properties of [4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate?
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate has a molecular weight of 533.58 g/mol, XLogP of 6.55, 14 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-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate is sourced from PubChem (CID 19809949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).