(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C16H11BrFNO5 — CID 55340550

IUPAC(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C/c2cc(Br)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11BrFNO5/c1-23-12-4-6-15(14(9-12)19(21)22)24-16(20)7-2-10-8-11(17)3-5-13(10)18/h2-9H,1H3/b7-2+
InChIKeyMXDGCMHRGXUJQI-FARCUNLSSA-N
MW396.17 g/mol
LogP4.12
Rot. Bonds5

About (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 55340550) has the molecular formula C16H11BrFNO5 and a molecular weight of 396.17 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID55340550
Molecular FormulaC16H11BrFNO5
Molecular Weight396.17 g/mol
Exact Mass394.98
IUPAC Name(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(OC(=O)/C=C/c2cc(Br)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11BrFNO5/c1-23-12-4-6-15(14(9-12)19(21)22)24-16(20)7-2-10-8-11(17)3-5-13(10)18/h2-9H,1H3/b7-2+
InChIKeyMXDGCMHRGXUJQI-FARCUNLSSA-N
XLogP4.12
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
(4-methoxy-2-nitrophenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55388495
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
(3,4-dimethoxyphenyl)methyl (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 9097003
3-(5-bromo-2-fluorophenyl)-N-(2-ethoxy-5-methoxyphenyl)prop-2-enamide
CID 72687951
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(E)-3-(5-bromo-2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7959627
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447952
(4-bromo-2-fluorophenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653657
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 26188034

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 55340550) is (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is COc1ccc(OC(=O)/C=C/c2cc(Br)ccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is MXDGCMHRGXUJQI-FARCUNLSSA-N. The full InChI is InChI=1S/C16H11BrFNO5/c1-23-12-4-6-15(14(9-12)19(21)22)24-16(20)7-2-10-8-11(17)3-5-13(10)18/h2-9H,1H3/b7-2+.
What are the key properties of (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 396.17 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55340550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).