2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate

C17H14BrNO5 — CID 5027700

IUPAC2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)OCCOc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5/c18-14-4-8-16(9-5-14)23-11-12-24-17(20)10-3-13-1-6-15(7-2-13)19(21)22/h1-10H,11-12H2
InChIKeyBOIOFUAIOSVOEO-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.99
Rot. Bonds7

About 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate

2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate (PubChem CID 5027700) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
PubChem CID5027700
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)OCCOc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO5/c18-14-4-8-16(9-5-14)23-11-12-24-17(20)10-3-13-1-6-15(7-2-13)19(21)22/h1-10H,11-12H2
InChIKeyBOIOFUAIOSVOEO-UHFFFAOYSA-N
XLogP3.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
2-(3-chlorophenoxy)ethyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 9106962
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4644821
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(4-nitrophenoxy)methyl (E)-3-phenylprop-2-enoate
CID 175471707
2-(4-bromophenoxy)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5165214
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
2-(4-bromophenoxy)ethyl (2E,4E)-hexa-2,4-dienoate
CID 55314879
prop-2-ynyl (E)-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91684590
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
2-(4-cyanophenoxy)ethyl (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 42374187

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate (CID 5027700) is 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate is O=C(C=Cc1ccc([N+](=O)[O-])cc1)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is BOIOFUAIOSVOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c18-14-4-8-16(9-5-14)23-11-12-24-17(20)10-3-13-1-6-15(7-2-13)19(21)22/h1-10H,11-12H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate?
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 392.21 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5027700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).