(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate

C19H16Br2O4 — CID 164965179

IUPAC(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)cc1.O=C(O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO2.C9H7BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-7H,1H3;1-6H,(H,11,12)/b7-4+;6-3+
InChIKeyCJSLXWKHMZOERJ-VULVFYAQSA-N
MW468.14 g/mol
LogP5.18
Rot. Bonds4

About (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate

(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 164965179) has the molecular formula C19H16Br2O4 and a molecular weight of 468.14 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID164965179
Molecular FormulaC19H16Br2O4
Molecular Weight468.14 g/mol
Exact Mass465.94
IUPAC Name(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)cc1.O=C(O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C10H9BrO2.C9H7BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-7H,1H3;1-6H,(H,11,12)/b7-4+;6-3+
InChIKeyCJSLXWKHMZOERJ-VULVFYAQSA-N
XLogP5.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.14
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (2E,4Z)-5-(4-bromophenyl)penta-2,4-dienoate
CID 92525134
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (2S)-2-amino-4-methylpentanoate
CID 139253157
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-(4-trimethylsilyloxyphenyl)prop-2-enoate
CID 5377244
5-(4-bromophenyl)penta-2,4-dienoic acid
CID 582037
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate (CID 164965179) is (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(Br)cc1.O=C(O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is CJSLXWKHMZOERJ-VULVFYAQSA-N. The full InChI is InChI=1S/C10H9BrO2.C9H7BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-7H,1H3;1-6H,(H,11,12)/b7-4+;6-3+.
What are the key properties of (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate?
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 468.14 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 164965179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).