2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate

C32H36N2O14 — CID 172972730

IUPAC2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
SMILESC=CC(=O)OC(C)c1cc(OCCCC(=O)OCCOC(=O)CCCOc2ccc([N+](=O)[O-])c(C(C)OC(=O)C=C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C32H36N2O14/c1-5-29(35)47-21(3)25-19-23(11-13-27(25)33(39)40)43-15-7-9-31(37)45-17-18-46-32(38)10-8-16-44-24-12-14-28(34(41)42)26(20-24)22(4)48-30(36)6-2/h5-6,11-14,19-22H,1-2,7-10,15-18H2,3-4H3
InChIKeyOZRBXVCGKQGQEU-UHFFFAOYSA-N
MW672.64 g/mol
LogP5.19
Rot. Bonds21

About 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate

2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate (PubChem CID 172972730) has the molecular formula C32H36N2O14 and a molecular weight of 672.64 g/mol. Its IUPAC name is 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate.

Molecular Properties

Compound Name2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
PubChem CID172972730
Molecular FormulaC32H36N2O14
Molecular Weight672.64 g/mol
Exact Mass672.22
IUPAC Name2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
SMILESC=CC(=O)OC(C)c1cc(OCCCC(=O)OCCOC(=O)CCCOc2ccc([N+](=O)[O-])c(C(C)OC(=O)C=C)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C32H36N2O14/c1-5-29(35)47-21(3)25-19-23(11-13-27(25)33(39)40)43-15-7-9-31(37)45-17-18-46-32(38)10-8-16-44-24-12-14-28(34(41)42)26(20-24)22(4)48-30(36)6-2/h5-6,11-14,19-22H,1-2,7-10,15-18H2,3-4H3
InChIKeyOZRBXVCGKQGQEU-UHFFFAOYSA-N
XLogP5.19
TPSA209.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}

Analyze 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate 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

2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
1-(3,4-dinitrophenyl)ethyl prop-2-enoate
CID 88709141
1-(2,3,6-trinitrophenyl)ethyl prop-2-enoate
CID 88709330
2-[1-[4-(5-hydroxy-4-oxo-6-prop-2-enoyloxyhexoxy)-5-methoxy-2-nitrophenyl]ethoxy]ethyl prop-2-enoate
CID 89330290
1-(2,5-dinitrophenyl)propyl prop-2-enoate
CID 88709514
5-butoxy-2-nitrobenzamide
CID 70418423
3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54323893
4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate
CID 67604010
methane;1-[2-nitro-5-(3-oxobutyl)phenyl]ethyl propanoate
CID 167576311
methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
CID 70434636
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]butanoate
CID 70414235
ethyl 5-[3-[(1-ethoxy-1-oxobutan-2-yl)amino]-4-nitrophenoxy]pentanoate
CID 54237557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate?
The IUPAC name of 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate (CID 172972730) is 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate.
What is the SMILES notation for 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate?
The canonical SMILES for 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate is C=CC(=O)OC(C)c1cc(OCCCC(=O)OCCOC(=O)CCCOc2ccc([N+](=O)[O-])c(C(C)OC(=O)C=C)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate?
The InChIKey is OZRBXVCGKQGQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O14/c1-5-29(35)47-21(3)25-19-23(11-13-27(25)33(39)40)43-15-7-9-31(37)45-17-18-46-32(38)10-8-16-44-24-12-14-28(34(41)42)26(20-24)22(4)48-30(36)6-2/h5-6,11-14,19-22H,1-2,7-10,15-18H2,3-4H3.
What are the key properties of 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate?
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate has a molecular weight of 672.64 g/mol, XLogP of 5.19, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate is sourced from PubChem (CID 172972730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).