(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate

C13H13NO7 — CID 71370967

IUPAC(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate
SMILESCOc1cc(OC(=O)C=CC[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C13H13NO7/c1-9(15)20-11-6-5-10(8-12(11)19-2)21-13(16)4-3-7-14(17)18/h3-6,8H,7H2,1-2H3
InChIKeyOWEBRGQCKDPBOF-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.36
Rot. Bonds6

About (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate

(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate (PubChem CID 71370967) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate.

Molecular Properties

Compound Name(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate
PubChem CID71370967
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate
SMILESCOc1cc(OC(=O)C=CC[N+](=O)[O-])ccc1OC(C)=O
InChIInChI=1S/C13H13NO7/c1-9(15)20-11-6-5-10(8-12(11)19-2)21-13(16)4-3-7-14(17)18/h3-6,8H,7H2,1-2H3
InChIKeyOWEBRGQCKDPBOF-UHFFFAOYSA-N
XLogP1.36
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethoxyphenyl) acetate
CID 593001
(3,4-dimethoxyphenyl) nitroformate
CID 57088583
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
CID 13436227
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
[4-(hydroxymethyl)-3-methoxyphenyl] acetate
CID 57125799
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
(4-chloro-2-methoxyphenyl) acetate
CID 45073631

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate?
The IUPAC name of (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate (CID 71370967) is (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate.
What is the SMILES notation for (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate?
The canonical SMILES for (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate is COc1cc(OC(=O)C=CC[N+](=O)[O-])ccc1OC(C)=O.
What is the InChIKey of (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate?
The InChIKey is OWEBRGQCKDPBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c1-9(15)20-11-6-5-10(8-12(11)19-2)21-13(16)4-3-7-14(17)18/h3-6,8H,7H2,1-2H3.
What are the key properties of (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate?
(4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate has a molecular weight of 295.25 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-methoxyphenyl) 4-nitrobut-2-enoate is sourced from PubChem (CID 71370967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).