12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid

C34H39NO8 — CID 54400125

IUPAC12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
SMILESC=C(CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C34H39NO8/c1-3-41-29-18-13-26(14-19-29)28-17-22-32(31(24-28)35(39)40)43-34(38)27-15-20-30(21-16-27)42-23-11-9-7-5-4-6-8-10-12-25(2)33(36)37/h13-22,24H,2-12,23H2,1H3,(H,36,37)
InChIKeyVMUYZCMHQNSIJX-UHFFFAOYSA-N
MW589.69 g/mol
LogP8.41
Rot. Bonds19

About 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid

12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid (PubChem CID 54400125) has the molecular formula C34H39NO8 and a molecular weight of 589.69 g/mol. Its IUPAC name is 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid.

Molecular Properties

Compound Name12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
PubChem CID54400125
Molecular FormulaC34H39NO8
Molecular Weight589.69 g/mol
Exact Mass589.27
IUPAC Name12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
SMILESC=C(CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C34H39NO8/c1-3-41-29-18-13-26(14-19-29)28-17-22-32(31(24-28)35(39)40)43-34(38)27-15-20-30(21-16-27)42-23-11-9-7-5-4-6-8-10-12-25(2)33(36)37/h13-22,24H,2-12,23H2,1H3,(H,36,37)
InChIKeyVMUYZCMHQNSIJX-UHFFFAOYSA-N
XLogP8.41
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
CID 54314434
[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
[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
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate
CID 102169454

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid?
The IUPAC name of 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid (CID 54400125) is 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid.
What is the SMILES notation for 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid?
The canonical SMILES for 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid is C=C(CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cc3)cc2[N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid?
The InChIKey is VMUYZCMHQNSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO8/c1-3-41-29-18-13-26(14-19-29)28-17-22-32(31(24-28)35(39)40)43-34(38)27-15-20-30(21-16-27)42-23-11-9-7-5-4-6-8-10-12-25(2)33(36)37/h13-22,24H,2-12,23H2,1H3,(H,36,37).
What are the key properties of 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid?
12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid has a molecular weight of 589.69 g/mol, XLogP of 8.41, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid is sourced from PubChem (CID 54400125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).