dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate

C33H50N2O5 — CID 57113201

IUPACdodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc2N)cc1
InChIInChI=1S/C33H50N2O5/c1-4-6-8-10-11-12-13-14-15-17-23-39-33(36)28-21-19-27(20-22-28)29-24-31(35(37)38)32(25-30(29)34)40-26(3)18-16-9-7-5-2/h19-22,24-26H,4-18,23,34H2,1-3H3/t26-/m0/s1
InChIKeyGVPDYVRMYFHXEK-SANMLTNESA-N
MW554.77 g/mol
LogP9.66
Rot. Bonds21

About dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate

dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate (PubChem CID 57113201) has the molecular formula C33H50N2O5 and a molecular weight of 554.77 g/mol. Its IUPAC name is dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namedodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
PubChem CID57113201
Molecular FormulaC33H50N2O5
Molecular Weight554.77 g/mol
Exact Mass554.37
IUPAC Namedodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(-c2cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc2N)cc1
InChIInChI=1S/C33H50N2O5/c1-4-6-8-10-11-12-13-14-15-17-23-39-33(36)28-21-19-27(20-22-28)29-24-31(35(37)38)32(25-30(29)34)40-26(3)18-16-9-7-5-2/h19-22,24-26H,4-18,23,34H2,1-3H3/t26-/m0/s1
InChIKeyGVPDYVRMYFHXEK-SANMLTNESA-N
XLogP9.66
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

2-O-[6-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxyhexyl] 1-O,4-O-bis[4-(11-prop-2-enoyloxyundecoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54435934
2-O-[3-[4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoyl]oxypropyl] 1-O,4-O-bis[4-(5-prop-2-enoyloxypentoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 54518716
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[2-amino-5-nitro-4-[(2R)-octan-2-yl]oxyphenyl]benzoate
CID 67681349
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
[4-(2-nitro-4-octan-2-yloxyphenyl)phenyl] 4-decoxybenzoate
CID 102533198
4-(5-methyl-2-nitro-4-octan-2-yloxyphenyl)benzoic acid
CID 20588841
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
pentyl 4-amino-3-nitrobenzoate
CID 14047496
4-[5-(dimethylamino)-2-nitro-4-octan-2-yloxyphenyl]benzoic acid
CID 18521021
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The IUPAC name of dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate (CID 57113201) is dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(-c2cc([N+](=O)[O-])c(O[C@@H](C)CCCCCC)cc2N)cc1.
What is the InChIKey of dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
The InChIKey is GVPDYVRMYFHXEK-SANMLTNESA-N. The full InChI is InChI=1S/C33H50N2O5/c1-4-6-8-10-11-12-13-14-15-17-23-39-33(36)28-21-19-27(20-22-28)29-24-31(35(37)38)32(25-30(29)34)40-26(3)18-16-9-7-5-2/h19-22,24-26H,4-18,23,34H2,1-3H3/t26-/m0/s1.
What are the key properties of dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate?
dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate has a molecular weight of 554.77 g/mol, XLogP of 9.66, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-[2-amino-5-nitro-4-[(2S)-octan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 57113201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).