(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid

C19H16F2O2 — CID 14347563

IUPAC(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid
SMILESC[C@@]1(/C=C/C(=O)O)CC1(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C19H16F2O2/c1-18(9-8-17(22)23)12-19(18,13-4-2-6-15(20)10-13)14-5-3-7-16(21)11-14/h2-11H,12H2,1H3,(H,22,23)/b9-8+/t18-/m1/s1
InChIKeyTUJQAUMKHVCRSP-GFOMBABLSA-N
MW314.33 g/mol
LogP4.30
Rot. Bonds4

About (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid

(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid (PubChem CID 14347563) has the molecular formula C19H16F2O2 and a molecular weight of 314.33 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid
PubChem CID14347563
Molecular FormulaC19H16F2O2
Molecular Weight314.33 g/mol
Exact Mass314.11
IUPAC Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid
SMILESC[C@@]1(/C=C/C(=O)O)CC1(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C19H16F2O2/c1-18(9-8-17(22)23)12-19(18,13-4-2-6-15(20)10-13)14-5-3-7-16(21)11-14/h2-11H,12H2,1H3,(H,22,23)/b9-8+/t18-/m1/s1
InChIKeyTUJQAUMKHVCRSP-GFOMBABLSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid (CID 14347563) is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid is C[C@@]1(/C=C/C(=O)O)CC1(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid?
The InChIKey is TUJQAUMKHVCRSP-GFOMBABLSA-N. The full InChI is InChI=1S/C19H16F2O2/c1-18(9-8-17(22)23)12-19(18,13-4-2-6-15(20)10-13)14-5-3-7-16(21)11-14/h2-11H,12H2,1H3,(H,22,23)/b9-8+/t18-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid?
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid has a molecular weight of 314.33 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)-1-methylcyclopropyl]prop-2-enoic acid is sourced from PubChem (CID 14347563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).