4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid

C21H22N2O12 — CID 15329169

IUPAC4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
InChIInChI=1S/C21H22N2O12/c1-32-16-8-12(20(24)25)14(22(28)29)10-18(16)34-6-4-3-5-7-35-19-11-15(23(30)31)13(21(26)27)9-17(19)33-2/h8-11H,3-7H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJFXUZZZMAFFGDO-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.54
Rot. Bonds14

About 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid

4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid (PubChem CID 15329169) has the molecular formula C21H22N2O12 and a molecular weight of 494.41 g/mol. Its IUPAC name is 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
PubChem CID15329169
Molecular FormulaC21H22N2O12
Molecular Weight494.41 g/mol
Exact Mass494.12
IUPAC Name4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC
InChIInChI=1S/C21H22N2O12/c1-32-16-8-12(20(24)25)14(22(28)29)10-18(16)34-6-4-3-5-7-35-19-11-15(23(30)31)13(21(26)27)9-17(19)33-2/h8-11H,3-7H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyJFXUZZZMAFFGDO-UHFFFAOYSA-N
XLogP3.54
TPSA197.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
5-amino-2-nitro-4-octoxybenzoic acid
CID 22131796
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
CID 156673633
CID 156673633
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
The IUPAC name of 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid (CID 15329169) is 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid.
What is the SMILES notation for 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
The canonical SMILES for 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid is COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC.
What is the InChIKey of 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
The InChIKey is JFXUZZZMAFFGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O12/c1-32-16-8-12(20(24)25)14(22(28)29)10-18(16)34-6-4-3-5-7-35-19-11-15(23(30)31)13(21(26)27)9-17(19)33-2/h8-11H,3-7H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid?
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid has a molecular weight of 494.41 g/mol, XLogP of 3.54, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid is sourced from PubChem (CID 15329169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).