[4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate

C28H26BrNO8 — CID 69311054

IUPAC[4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate
SMILESC=CCOC(=O)COc1ccc(COC(=O)C(Cc2ccc(Br)cc2)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H26BrNO8/c1-3-14-36-27(31)18-37-23-11-6-20(7-12-23)17-38-28(32)24(15-19-4-9-22(29)10-5-19)21-8-13-26(35-2)25(16-21)30(33)34/h3-13,16,24H,1,14-15,17-18H2,2H3
InChIKeyJFDOLXFYZUMQFK-UHFFFAOYSA-N
MW584.42 g/mol
LogP5.54
Rot. Bonds13

About [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate

[4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate (PubChem CID 69311054) has the molecular formula C28H26BrNO8 and a molecular weight of 584.42 g/mol. Its IUPAC name is [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Name[4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate
PubChem CID69311054
Molecular FormulaC28H26BrNO8
Molecular Weight584.42 g/mol
Exact Mass583.08
IUPAC Name[4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate
SMILESC=CCOC(=O)COc1ccc(COC(=O)C(Cc2ccc(Br)cc2)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C28H26BrNO8/c1-3-14-36-27(31)18-37-23-11-6-20(7-12-23)17-38-28(32)24(15-19-4-9-22(29)10-5-19)21-8-13-26(35-2)25(16-21)30(33)34/h3-13,16,24H,1,14-15,17-18H2,2H3
InChIKeyJFDOLXFYZUMQFK-UHFFFAOYSA-N
XLogP5.54
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.42
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate?
The IUPAC name of [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate (CID 69311054) is [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate.
What is the SMILES notation for [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate?
The canonical SMILES for [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate is C=CCOC(=O)COc1ccc(COC(=O)C(Cc2ccc(Br)cc2)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate?
The InChIKey is JFDOLXFYZUMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO8/c1-3-14-36-27(31)18-37-23-11-6-20(7-12-23)17-38-28(32)24(15-19-4-9-22(29)10-5-19)21-8-13-26(35-2)25(16-21)30(33)34/h3-13,16,24H,1,14-15,17-18H2,2H3.
What are the key properties of [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate?
[4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate has a molecular weight of 584.42 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-2-prop-2-enoxyethoxy)phenyl]methyl 3-(4-bromophenyl)-2-(4-methoxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 69311054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).