(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid

C17H14F2O2 — CID 82543948

IUPAC(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)Cc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H14F2O2/c1-11(9-17(20)21)8-12-2-4-13(5-3-12)14-6-7-15(18)16(19)10-14/h2-7,9-10H,8H2,1H3,(H,20,21)/b11-9+
InChIKeyXSCSYNUSEDODTF-PKNBQFBNSA-N
MW288.29 g/mol
LogP4.21
Rot. Bonds4

About (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid

(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid (PubChem CID 82543948) has the molecular formula C17H14F2O2 and a molecular weight of 288.29 g/mol. Its IUPAC name is (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid
PubChem CID82543948
Molecular FormulaC17H14F2O2
Molecular Weight288.29 g/mol
Exact Mass288.10
IUPAC Name(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)Cc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H14F2O2/c1-11(9-17(20)21)8-12-2-4-13(5-3-12)14-6-7-15(18)16(19)10-14/h2-7,9-10H,8H2,1H3,(H,20,21)/b11-9+
InChIKeyXSCSYNUSEDODTF-PKNBQFBNSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(3-fluorophenyl)phenyl]-3-methylbut-2-enoic acid
CID 82544060
(E)-3-methyl-4-[4-(4-methylphenyl)phenyl]but-2-enoic acid
CID 82544151
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
4-[(Z)-5-bromo-2-methylpent-2-enyl]-1,2-difluorobenzene
CID 82934801
[4-(3,4-difluorophenyl)phenyl]methanamine
CID 61033518
4-[4-[2-(4-ethylphenyl)ethyl]phenyl]-1,2-difluorobenzene
CID 18984130
4-[4-[(E)-4-carboxy-3-methylbut-3-enyl]phenyl]benzoic acid
CID 110447067
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
CID 82543829
(E)-3-methyl-5-[3-(4-methylphenyl)phenyl]pent-2-enoic acid
CID 82544146
4-[1-[(4-fluorophenyl)methyl]indol-5-yl]-3-methylbut-2-enoic acid
CID 67753951

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid (CID 82543948) is (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)Cc1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid?
The InChIKey is XSCSYNUSEDODTF-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H14F2O2/c1-11(9-17(20)21)8-12-2-4-13(5-3-12)14-6-7-15(18)16(19)10-14/h2-7,9-10H,8H2,1H3,(H,20,21)/b11-9+.
What are the key properties of (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid?
(E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid has a molecular weight of 288.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(3,4-difluorophenyl)phenyl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 82543948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).