(3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate

C33H50N2O6 — CID 91745248

IUPAC(3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)Oc1cccc([N+](=O)[O-])c1)c1cc(C)c(O)c(O)c1C
InChIInChI=1S/C33H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(30-24-26(2)31(36)32(37)27(30)3)33(38)41-29-22-20-21-28(25-29)35(39)40/h20-22,24-25,36-37H,4-19,23H2,1-3H3
InChIKeySZFHBSFZRUHLNO-UHFFFAOYSA-N
MW570.77 g/mol
LogP9.89
Rot. Bonds20

About (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate

(3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate (PubChem CID 91745248) has the molecular formula C33H50N2O6 and a molecular weight of 570.77 g/mol. Its IUPAC name is (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate.

Molecular Properties

Compound Name(3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate
PubChem CID91745248
Molecular FormulaC33H50N2O6
Molecular Weight570.77 g/mol
Exact Mass570.37
IUPAC Name(3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)Oc1cccc([N+](=O)[O-])c1)c1cc(C)c(O)c(O)c1C
InChIInChI=1S/C33H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(30-24-26(2)31(36)32(37)27(30)3)33(38)41-29-22-20-21-28(25-29)35(39)40/h20-22,24-25,36-37H,4-19,23H2,1-3H3
InChIKeySZFHBSFZRUHLNO-UHFFFAOYSA-N
XLogP9.89
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

1-nitro-3-octoxybenzene
CID 3442932
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
N-decyl-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 165349673
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
bis(3-nitrophenyl) hexanedioate
CID 139641795
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
diethyl-(3-nitrophenoxy)-undecoxysilane
CID 91743973

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate?
The IUPAC name of (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate (CID 91745248) is (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate.
What is the SMILES notation for (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate?
The canonical SMILES for (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C(=O)Oc1cccc([N+](=O)[O-])c1)c1cc(C)c(O)c(O)c1C.
What is the InChIKey of (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate?
The InChIKey is SZFHBSFZRUHLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(30-24-26(2)31(36)32(37)27(30)3)33(38)41-29-22-20-21-28(25-29)35(39)40/h20-22,24-25,36-37H,4-19,23H2,1-3H3.
What are the key properties of (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate?
(3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate has a molecular weight of 570.77 g/mol, XLogP of 9.89, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) N-(3,4-dihydroxy-2,5-dimethylphenyl)-N-octadecylcarbamate is sourced from PubChem (CID 91745248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).