[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate

C16H12BrNO3 — CID 164824167

IUPAC[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)Oc1ccc(/C=N/O)cc1
InChIInChI=1S/C16H12BrNO3/c17-14-3-1-2-12(10-14)6-9-16(19)21-15-7-4-13(5-8-15)11-18-20/h1-11,20H/b9-6+,18-11+
InChIKeyNZNIUXBRVDAYJI-KCEJKJBJSA-N
MW346.18 g/mol
LogP3.88
Rot. Bonds4

About [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate

[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 164824167) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID164824167
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)Oc1ccc(/C=N/O)cc1
InChIInChI=1S/C16H12BrNO3/c17-14-3-1-2-12(10-14)6-9-16(19)21-15-7-4-13(5-8-15)11-18-20/h1-11,20H/b9-6+,18-11+
InChIKeyNZNIUXBRVDAYJI-KCEJKJBJSA-N
XLogP3.88
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824130
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6005273
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 46501628
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 167564402
[4-[(E)-3-oxobut-1-enyl]phenyl] (Z)-3-phenylprop-2-enoate
CID 92529146

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 164824167) is [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)Oc1ccc(/C=N/O)cc1.
What is the InChIKey of [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is NZNIUXBRVDAYJI-KCEJKJBJSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-14-3-1-2-12(10-14)6-9-16(19)21-15-7-4-13(5-8-15)11-18-20/h1-11,20H/b9-6+,18-11+.
What are the key properties of [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 346.18 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 164824167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).