(4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate

C33H33NO7 — CID 68637050

IUPAC(4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate
SMILESCCC(CCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1cccc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C33H33NO7/c1-4-27(20-21-32(35)41-30-18-12-26(13-19-30)34(36)37)40-22-25-6-5-7-31(23-8-14-28(38-2)15-9-23)33(25)24-10-16-29(39-3)17-11-24/h5-19,27H,4,20-22H2,1-3H3
InChIKeyWANWPJNJAZOVAA-UHFFFAOYSA-N
MW555.63 g/mol
LogP7.63
Rot. Bonds13

About (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate

(4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate (PubChem CID 68637050) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate
PubChem CID68637050
Molecular FormulaC33H33NO7
Molecular Weight555.63 g/mol
Exact Mass555.23
IUPAC Name(4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate
SMILESCCC(CCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1cccc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C33H33NO7/c1-4-27(20-21-32(35)41-30-18-12-26(13-19-30)34(36)37)40-22-25-6-5-7-31(23-8-14-28(38-2)15-9-23)33(25)24-10-16-29(39-3)17-11-24/h5-19,27H,4,20-22H2,1-3H3
InChIKeyWANWPJNJAZOVAA-UHFFFAOYSA-N
XLogP7.63
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
1,3-dihydroxypropan-2-yl 6-ethyl-4-(4-nitrophenoxy)carbonyloxyoctanoate
CID 175151760
(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 19195677
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009
phenyl 4-nitrohexanoate
CID 174696245
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate?
The IUPAC name of (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate (CID 68637050) is (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate.
What is the SMILES notation for (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate?
The canonical SMILES for (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate is CCC(CCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1cccc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate?
The InChIKey is WANWPJNJAZOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO7/c1-4-27(20-21-32(35)41-30-18-12-26(13-19-30)34(36)37)40-22-25-6-5-7-31(23-8-14-28(38-2)15-9-23)33(25)24-10-16-29(39-3)17-11-24/h5-19,27H,4,20-22H2,1-3H3.
What are the key properties of (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate?
(4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate has a molecular weight of 555.63 g/mol, XLogP of 7.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[[2,3-bis(4-methoxyphenyl)phenyl]methoxy]hexanoate is sourced from PubChem (CID 68637050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).