9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid

C30H31NO8 — CID 54314434

IUPAC9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
SMILESC=C(CCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C30H31NO8/c1-21(29(32)33)8-6-4-3-5-7-19-38-26-16-11-23(12-17-26)30(34)39-28-18-13-24(20-27(28)31(35)36)22-9-14-25(37-2)15-10-22/h9-18,20H,1,3-8,19H2,2H3,(H,32,33)
InChIKeySNDSJBQXMDLRJY-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.85
Rot. Bonds15

About 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid

9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid (PubChem CID 54314434) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid.

Molecular Properties

Compound Name9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
PubChem CID54314434
Molecular FormulaC30H31NO8
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid
SMILESC=C(CCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C30H31NO8/c1-21(29(32)33)8-6-4-3-5-7-19-38-26-16-11-23(12-17-26)30(34)39-28-18-13-24(20-27(28)31(35)36)22-9-14-25(37-2)15-10-22/h9-18,20H,1,3-8,19H2,2H3,(H,32,33)
InChIKeySNDSJBQXMDLRJY-UHFFFAOYSA-N
XLogP6.85
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.85
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

12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
CID 54400125
[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809937
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 19809949
[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-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 67914651
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
[4-[(2S)-hex-5-en-2-yl]oxy-3-nitrophenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 11103778
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid?
The IUPAC name of 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid (CID 54314434) is 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid.
What is the SMILES notation for 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid?
The canonical SMILES for 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid is C=C(CCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid?
The InChIKey is SNDSJBQXMDLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO8/c1-21(29(32)33)8-6-4-3-5-7-19-38-26-16-11-23(12-17-26)30(34)39-28-18-13-24(20-27(28)31(35)36)22-9-14-25(37-2)15-10-22/h9-18,20H,1,3-8,19H2,2H3,(H,32,33).
What are the key properties of 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid?
9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid has a molecular weight of 533.58 g/mol, XLogP of 6.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4-methoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenenonanoic acid is sourced from PubChem (CID 54314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).