(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid

C17H16F4O4 — CID 87195603

IUPAC(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid
SMILESCC1(C)C(/C=C/CC(=O)O)C1C(=O)OCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H16F4O4/c1-17(2)9(4-3-5-12(22)23)13(17)16(24)25-7-8-14(20)10(18)6-11(19)15(8)21/h3-4,6,9,13H,5,7H2,1-2H3,(H,22,23)/b4-3+
InChIKeyRQGJEPVPDNRATQ-ONEGZZNKSA-N
MW360.30 g/mol
LogP3.59
Rot. Bonds6

About (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid

(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid (PubChem CID 87195603) has the molecular formula C17H16F4O4 and a molecular weight of 360.30 g/mol. Its IUPAC name is (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid
PubChem CID87195603
Molecular FormulaC17H16F4O4
Molecular Weight360.30 g/mol
Exact Mass360.10
IUPAC Name(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid
SMILESCC1(C)C(/C=C/CC(=O)O)C1C(=O)OCc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C17H16F4O4/c1-17(2)9(4-3-5-12(22)23)13(17)16(24)25-7-8-14(20)10(18)6-11(19)15(8)21/h3-4,6,9,13H,5,7H2,1-2H3,(H,22,23)/b4-3+
InChIKeyRQGJEPVPDNRATQ-ONEGZZNKSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid?
The IUPAC name of (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid (CID 87195603) is (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid.
What is the SMILES notation for (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid?
The canonical SMILES for (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid is CC1(C)C(/C=C/CC(=O)O)C1C(=O)OCc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid?
The InChIKey is RQGJEPVPDNRATQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16F4O4/c1-17(2)9(4-3-5-12(22)23)13(17)16(24)25-7-8-14(20)10(18)6-11(19)15(8)21/h3-4,6,9,13H,5,7H2,1-2H3,(H,22,23)/b4-3+.
What are the key properties of (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid?
(E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid has a molecular weight of 360.30 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2,2-dimethyl-3-[(2,3,5,6-tetrafluorophenyl)methoxycarbonyl]cyclopropyl]but-3-enoic acid is sourced from PubChem (CID 87195603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).