[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid

C34H28Br2F2O4 — CID 159174587

IUPAC[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid
SMILESO=C(O)/C=C(/CCc1ccc(Br)cc1F)c1ccccc1.O=CO/C=C(\CCc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/2C17H14BrFO2/c18-16-9-8-14(17(19)10-16)6-7-15(11-21-12-20)13-4-2-1-3-5-13;18-15-9-8-13(16(19)11-15)6-7-14(10-17(20)21)12-4-2-1-3-5-12/h1-5,8-12H,6-7H2;1-5,8-11H,6-7H2,(H,20,21)/b15-11+;14-10-
InChIKeyKMCQGHSYVHCSQY-VVUXTCSUSA-N
MW698.40 g/mol
LogP9.42
Rot. Bonds11

About [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid

[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid (PubChem CID 159174587) has the molecular formula C34H28Br2F2O4 and a molecular weight of 698.40 g/mol. Its IUPAC name is [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid.

Molecular Properties

Compound Name[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid
PubChem CID159174587
Molecular FormulaC34H28Br2F2O4
Molecular Weight698.40 g/mol
Exact Mass696.03
IUPAC Name[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid
SMILESO=C(O)/C=C(/CCc1ccc(Br)cc1F)c1ccccc1.O=CO/C=C(\CCc1ccc(Br)cc1F)c1ccccc1
InChIInChI=1S/2C17H14BrFO2/c18-16-9-8-14(17(19)10-16)6-7-15(11-21-12-20)13-4-2-1-3-5-13;18-15-9-8-13(16(19)11-15)6-7-14(10-17(20)21)12-4-2-1-3-5-12/h1-5,8-12H,6-7H2;1-5,8-11H,6-7H2,(H,20,21)/b15-11+;14-10-
InChIKeyKMCQGHSYVHCSQY-VVUXTCSUSA-N
XLogP9.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.40
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate
CID 123964859
(E)-3-[2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 43438791
3-bromo-N-[3-[3-(4-bromo-2-fluorophenyl)propanoylamino]propyl]benzamide
CID 60622420
N-(2-amino-2-oxoethyl)-3-(4-bromo-2-fluorophenyl)-N-methylpropanamide
CID 56821910
2-(4-bromo-2-fluorophenyl)acetaldehyde
CID 28875384
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
1-(4-bromo-2-fluorophenyl)-3-(2-bromophenyl)propan-2-one
CID 63410152
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid?
The IUPAC name of [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid (CID 159174587) is [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid.
What is the SMILES notation for [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid?
The canonical SMILES for [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid is O=C(O)/C=C(/CCc1ccc(Br)cc1F)c1ccccc1.O=CO/C=C(\CCc1ccc(Br)cc1F)c1ccccc1.
What is the InChIKey of [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid?
The InChIKey is KMCQGHSYVHCSQY-VVUXTCSUSA-N. The full InChI is InChI=1S/2C17H14BrFO2/c18-16-9-8-14(17(19)10-16)6-7-15(11-21-12-20)13-4-2-1-3-5-13;18-15-9-8-13(16(19)11-15)6-7-14(10-17(20)21)12-4-2-1-3-5-12/h1-5,8-12H,6-7H2;1-5,8-11H,6-7H2,(H,20,21)/b15-11+;14-10-.
What are the key properties of [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid?
[(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid has a molecular weight of 698.40 g/mol, XLogP of 9.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-bromo-2-fluorophenyl)-2-phenylbut-1-enyl] formate;(Z)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid is sourced from PubChem (CID 159174587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).