(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride

C17H13BrClNO5 — CID 91685310

IUPAC(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13BrClNO5/c1-24-15-9-12(4-7-16(19)21)8-14(18)17(15)25-10-11-2-5-13(6-3-11)20(22)23/h2-9H,10H2,1H3/b7-4+
InChIKeyLKQHAEZHAGUTGX-QPJJXVBHSA-N
MW426.65 g/mol
LogP4.72
Rot. Bonds7

About (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride

(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride (PubChem CID 91685310) has the molecular formula C17H13BrClNO5 and a molecular weight of 426.65 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
PubChem CID91685310
Molecular FormulaC17H13BrClNO5
Molecular Weight426.65 g/mol
Exact Mass424.97
IUPAC Name(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13BrClNO5/c1-24-15-9-12(4-7-16(19)21)8-14(18)17(15)25-10-11-2-5-13(6-3-11)20(22)23/h2-9H,10H2,1H3/b7-4+
InChIKeyLKQHAEZHAGUTGX-QPJJXVBHSA-N
XLogP4.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

dimethyl 2-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedioate
CID 1362538
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685303
1-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylphenyl)methanimine
CID 126217209
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5064176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride (CID 91685310) is (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride is COc1cc(/C=C/C(=O)Cl)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride?
The InChIKey is LKQHAEZHAGUTGX-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13BrClNO5/c1-24-15-9-12(4-7-16(19)21)8-14(18)17(15)25-10-11-2-5-13(6-3-11)20(22)23/h2-9H,10H2,1H3/b7-4+.
What are the key properties of (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride?
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride has a molecular weight of 426.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91685310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).