(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid

C18H14Br2O4 — CID 19009870

IUPAC(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
SMILESO=C(O)/C(Cc1ccc(Br)cc1)=C(/Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C18H14Br2O4/c19-13-5-1-11(2-6-13)9-15(17(21)22)16(18(23)24)10-12-3-7-14(20)8-4-12/h1-8H,9-10H2,(H,21,22)(H,23,24)/b16-15-
InChIKeyINXKJYDZVUPUHP-NXVVXOECSA-N
MW454.11 g/mol
LogP4.46
Rot. Bonds6

About (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid

(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid (PubChem CID 19009870) has the molecular formula C18H14Br2O4 and a molecular weight of 454.11 g/mol. Its IUPAC name is (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
PubChem CID19009870
Molecular FormulaC18H14Br2O4
Molecular Weight454.11 g/mol
Exact Mass451.93
IUPAC Name(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
SMILESO=C(O)/C(Cc1ccc(Br)cc1)=C(/Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C18H14Br2O4/c19-13-5-1-11(2-6-13)9-15(17(21)22)16(18(23)24)10-12-3-7-14(20)8-4-12/h1-8H,9-10H2,(H,21,22)(H,23,24)/b16-15-
InChIKeyINXKJYDZVUPUHP-NXVVXOECSA-N
XLogP4.46
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.11
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid (CID 19009870) is (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid is O=C(O)/C(Cc1ccc(Br)cc1)=C(/Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid?
The InChIKey is INXKJYDZVUPUHP-NXVVXOECSA-N. The full InChI is InChI=1S/C18H14Br2O4/c19-13-5-1-11(2-6-13)9-15(17(21)22)16(18(23)24)10-12-3-7-14(20)8-4-12/h1-8H,9-10H2,(H,21,22)(H,23,24)/b16-15-.
What are the key properties of (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid?
(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid has a molecular weight of 454.11 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid is sourced from PubChem (CID 19009870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).