[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate

C22H28N2O7 — CID 69105434

IUPAC[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)Oc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O7/c25-16-17-10-11-19(18(15-17)24(29)30)31-22(28)9-7-5-3-1-2-4-6-8-14-23-20(26)12-13-21(23)27/h10-13,15,25H,1-9,14,16H2
InChIKeyCYPDYVRFMFGCSV-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.43
Rot. Bonds14

About [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate

[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 69105434) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID69105434
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)Oc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C22H28N2O7/c25-16-17-10-11-19(18(15-17)24(29)30)31-22(28)9-7-5-3-1-2-4-6-8-14-23-20(26)12-13-21(23)27/h10-13,15,25H,1-9,14,16H2
InChIKeyCYPDYVRFMFGCSV-UHFFFAOYSA-N
XLogP3.43
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide
CID 146438142
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
sodium;6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide;methanamine;methanethiol;N-methyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2-nitro-4-oxidoperoxysulfanylphenyl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 157218602
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
(2,4-dinitrophenyl) pentanoate
CID 71404931
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
(2-nitrophenyl) hexadecanoate
CID 4072416
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 22084354
6-(2,5-dioxopyrrol-1-yl)hexanoyl sulfite
CID 174655893
3-[2-(2,5-dioxopyrrol-1-yl)ethyldisulfanyl]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697513

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 69105434) is [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate is O=C(CCCCCCCCCCN1C(=O)C=CC1=O)Oc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is CYPDYVRFMFGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c25-16-17-10-11-19(18(15-17)24(29)30)31-22(28)9-7-5-3-1-2-4-6-8-14-23-20(26)12-13-21(23)27/h10-13,15,25H,1-9,14,16H2.
What are the key properties of [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
[4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 432.47 g/mol, XLogP of 3.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-nitrophenyl] 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 69105434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).