[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate

C17H13Br2NO4 — CID 174233928

IUPAC[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
SMILESCOc1cc(/C=N/O)cc(Br)c1OC(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C17H13Br2NO4/c1-23-15-9-12(10-20-22)8-14(19)17(15)24-16(21)6-5-11-3-2-4-13(18)7-11/h2-10,22H,1H3/b6-5?,20-10+
InChIKeyIQVGRJDYAOLRJX-FKRSFFNVSA-N
MW455.10 g/mol
LogP4.65
Rot. Bonds5

About [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate

[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate (PubChem CID 174233928) has the molecular formula C17H13Br2NO4 and a molecular weight of 455.10 g/mol. Its IUPAC name is [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
PubChem CID174233928
Molecular FormulaC17H13Br2NO4
Molecular Weight455.10 g/mol
Exact Mass452.92
IUPAC Name[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
SMILESCOc1cc(/C=N/O)cc(Br)c1OC(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C17H13Br2NO4/c1-23-15-9-12(10-20-22)8-14(19)17(15)24-16(21)6-5-11-3-2-4-13(18)7-11/h2-10,22H,1H3/b6-5?,20-10+
InChIKeyIQVGRJDYAOLRJX-FKRSFFNVSA-N
XLogP4.65
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.10
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824167
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
CID 174233941
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
CID 164824176
2-[[3-bromo-4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-5-methoxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824221
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3307502
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
[2-bromo-6-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689850

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate (CID 174233928) is [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate is COc1cc(/C=N/O)cc(Br)c1OC(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate?
The InChIKey is IQVGRJDYAOLRJX-FKRSFFNVSA-N. The full InChI is InChI=1S/C17H13Br2NO4/c1-23-15-9-12(10-20-22)8-14(19)17(15)24-16(21)6-5-11-3-2-4-13(18)7-11/h2-10,22H,1H3/b6-5?,20-10+.
What are the key properties of [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate?
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate has a molecular weight of 455.10 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 174233928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).