dibutyl 2-(4-nitrophenoxy)but-2-enedioate

C18H23NO7 — CID 68975564

IUPACdibutyl 2-(4-nitrophenoxy)but-2-enedioate
SMILESCCCCOC(=O)C=C(Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCC
InChIInChI=1S/C18H23NO7/c1-3-5-11-24-17(20)13-16(18(21)25-12-6-4-2)26-15-9-7-14(8-10-15)19(22)23/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyYPOQENAVZFZXNJ-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.54
Rot. Bonds11

About dibutyl 2-(4-nitrophenoxy)but-2-enedioate

dibutyl 2-(4-nitrophenoxy)but-2-enedioate (PubChem CID 68975564) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is dibutyl 2-(4-nitrophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedibutyl 2-(4-nitrophenoxy)but-2-enedioate
PubChem CID68975564
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namedibutyl 2-(4-nitrophenoxy)but-2-enedioate
SMILESCCCCOC(=O)C=C(Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCC
InChIInChI=1S/C18H23NO7/c1-3-5-11-24-17(20)13-16(18(21)25-12-6-4-2)26-15-9-7-14(8-10-15)19(22)23/h7-10,13H,3-6,11-12H2,1-2H3
InChIKeyYPOQENAVZFZXNJ-UHFFFAOYSA-N
XLogP3.54
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
CID 68974473
dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
CID 68974938
decyl (4-nitrophenyl) carbonate
CID 139808256
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(4-nitrophenyl) hexacosanoate
CID 10907416
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
butyl N-(4-nitrophenyl)carbamate
CID 522878
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
CID 10781739

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(4-nitrophenoxy)but-2-enedioate?
The IUPAC name of dibutyl 2-(4-nitrophenoxy)but-2-enedioate (CID 68975564) is dibutyl 2-(4-nitrophenoxy)but-2-enedioate.
What is the SMILES notation for dibutyl 2-(4-nitrophenoxy)but-2-enedioate?
The canonical SMILES for dibutyl 2-(4-nitrophenoxy)but-2-enedioate is CCCCOC(=O)C=C(Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(4-nitrophenoxy)but-2-enedioate?
The InChIKey is YPOQENAVZFZXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7/c1-3-5-11-24-17(20)13-16(18(21)25-12-6-4-2)26-15-9-7-14(8-10-15)19(22)23/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of dibutyl 2-(4-nitrophenoxy)but-2-enedioate?
dibutyl 2-(4-nitrophenoxy)but-2-enedioate has a molecular weight of 365.38 g/mol, XLogP of 3.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(4-nitrophenoxy)but-2-enedioate is sourced from PubChem (CID 68975564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).