dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate

C22H31NO7 — CID 68974473

IUPACdihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
SMILESCCCCCCOC(=O)/C=C(\Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCCCC
InChIInChI=1S/C22H31NO7/c1-3-5-7-9-15-28-21(24)17-20(22(25)29-16-10-8-6-4-2)30-19-13-11-18(12-14-19)23(26)27/h11-14,17H,3-10,15-16H2,1-2H3/b20-17-
InChIKeyRGXJHCTUCXVQGM-JZJYNLBNSA-N
MW421.49 g/mol
LogP5.10
Rot. Bonds15

About dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate

dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate (PubChem CID 68974473) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate.

Molecular Properties

Compound Namedihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
PubChem CID68974473
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Namedihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate
SMILESCCCCCCOC(=O)/C=C(\Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCCCC
InChIInChI=1S/C22H31NO7/c1-3-5-7-9-15-28-21(24)17-20(22(25)29-16-10-8-6-4-2)30-19-13-11-18(12-14-19)23(26)27/h11-14,17H,3-10,15-16H2,1-2H3/b20-17-
InChIKeyRGXJHCTUCXVQGM-JZJYNLBNSA-N
XLogP5.10
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.10
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

dibutyl 2-(4-nitrophenoxy)but-2-enedioate
CID 68975564
decyl (4-nitrophenyl) carbonate
CID 139808256
dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
CID 68974938
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
1-nitro-4-octadecoxybenzene
CID 4258205
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348
(4-nitrophenyl) hexacosanoate
CID 10907416
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(4-nitrophenyl) (2E,4E)-dodeca-2,4-dienoate
CID 10781739
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956

Frequently Asked Questions

What is the IUPAC name of dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate?
The IUPAC name of dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate (CID 68974473) is dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate.
What is the SMILES notation for dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate?
The canonical SMILES for dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate is CCCCCCOC(=O)/C=C(\Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCCCC.
What is the InChIKey of dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate?
The InChIKey is RGXJHCTUCXVQGM-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H31NO7/c1-3-5-7-9-15-28-21(24)17-20(22(25)29-16-10-8-6-4-2)30-19-13-11-18(12-14-19)23(26)27/h11-14,17H,3-10,15-16H2,1-2H3/b20-17-.
What are the key properties of dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate?
dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate has a molecular weight of 421.49 g/mol, XLogP of 5.10, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl (Z)-2-(4-nitrophenoxy)but-2-enedioate is sourced from PubChem (CID 68974473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).