acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate

C28H33N3O8 — CID 142079446

IUPACacetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
SMILESCC/C=C/C=C/CC(C)(C)c1cc(CC(=O)OCOC(C)=O)ccc1NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H33N3O8/c1-5-6-7-8-9-12-28(3,4)25-15-21(16-27(33)39-19-38-20(2)32)10-11-26(25)29-18-22-13-23(30(34)35)17-24(14-22)31(36)37/h6-11,13-15,17,29H,5,12,16,18-19H2,1-4H3/b7-6+,9-8+
InChIKeyPHYBCCXYUCPNRO-BLHCBFLLSA-N
MW539.59 g/mol
LogP5.91
Rot. Bonds14

About acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate

acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate (PubChem CID 142079446) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
PubChem CID142079446
Molecular FormulaC28H33N3O8
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Nameacetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
SMILESCC/C=C/C=C/CC(C)(C)c1cc(CC(=O)OCOC(C)=O)ccc1NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C28H33N3O8/c1-5-6-7-8-9-12-28(3,4)25-15-21(16-27(33)39-19-38-20(2)32)10-11-26(25)29-18-22-13-23(30(34)35)17-24(14-22)31(36)37/h6-11,13-15,17,29H,5,12,16,18-19H2,1-4H3/b7-6+,9-8+
InChIKeyPHYBCCXYUCPNRO-BLHCBFLLSA-N
XLogP5.91
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium
CID 142079442
2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid
CID 142079452
methyl 2-(4-amino-3-nitrophenyl)acetate
CID 54002717
2-[(4E,6E,8E,10E)-10-[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]-4-methoxy-N-methylaniline
CID 145055551
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
acetyloxymethyl 4-nitrobenzoate
CID 141015778
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
CID 107606555
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
CID 158895559

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate?
The IUPAC name of acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate (CID 142079446) is acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate.
What is the SMILES notation for acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate?
The canonical SMILES for acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate is CC/C=C/C=C/CC(C)(C)c1cc(CC(=O)OCOC(C)=O)ccc1NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate?
The InChIKey is PHYBCCXYUCPNRO-BLHCBFLLSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-5-6-7-8-9-12-28(3,4)25-15-21(16-27(33)39-19-38-20(2)32)10-11-26(25)29-18-22-13-23(30(34)35)17-24(14-22)31(36)37/h6-11,13-15,17,29H,5,12,16,18-19H2,1-4H3/b7-6+,9-8+.
What are the key properties of acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate?
acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate has a molecular weight of 539.59 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate is sourced from PubChem (CID 142079446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).