(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid

C15H10BrIO2 — CID 6387537

IUPAC(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Br)cc1)c1ccc(I)cc1
InChIInChI=1S/C15H10BrIO2/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(17)8-4-11/h1-9H,(H,18,19)/b14-9+
InChIKeyMDNMPIWABMVPCC-NTEUORMPSA-N
MW429.05 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid

(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid (PubChem CID 6387537) has the molecular formula C15H10BrIO2 and a molecular weight of 429.05 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
PubChem CID6387537
Molecular FormulaC15H10BrIO2
Molecular Weight429.05 g/mol
Exact Mass427.89
IUPAC Name(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(Br)cc1)c1ccc(I)cc1
InChIInChI=1S/C15H10BrIO2/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(17)8-4-11/h1-9H,(H,18,19)/b14-9+
InChIKeyMDNMPIWABMVPCC-NTEUORMPSA-N
XLogP4.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.05
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid
CID 4711770
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
(Z)-2-(4-iodophenyl)but-2-enedioic acid
CID 138690154
(Z)-2-(4-bromophenyl)but-2-enedioic acid
CID 11777948
(Z)-2,3-bis(4-ethylphenyl)prop-2-enoic acid
CID 83953215
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
CID 112721015
1-(4-bromophenyl)-3-(4-iodophenyl)-2-[(4-iodophenyl)methylsulfonyl]prop-2-en-1-one
CID 68540283
actinium;(E)-2-(4-hydroxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 59099672

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid (CID 6387537) is (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid is O=C(O)/C(=C/c1ccc(Br)cc1)c1ccc(I)cc1.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid?
The InChIKey is MDNMPIWABMVPCC-NTEUORMPSA-N. The full InChI is InChI=1S/C15H10BrIO2/c16-12-5-1-10(2-6-12)9-14(15(18)19)11-3-7-13(17)8-4-11/h1-9H,(H,18,19)/b14-9+.
What are the key properties of (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid?
(E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid has a molecular weight of 429.05 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-(4-iodophenyl)prop-2-enoic acid is sourced from PubChem (CID 6387537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).