Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate

C14H17FO3 — CID 18786344

IUPACmethyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC=CC1)C2=CC=CC(C2)(OC)F
InChIInChI=1S/C14H17FO3/c1-17-12(16)13(7-3-4-8-13)11-6-5-9-14(15,10-11)18-2/h3-6,9H,7-8,10H2,1-2H3
InChIKeyRODPSTFPVANRNN-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.20
Rot. Bonds4

About Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate

Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate (PubChem CID 18786344) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound NameMethyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
PubChem CID18786344
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)C1(CC=CC1)C2=CC=CC(C2)(OC)F
InChIInChI=1S/C14H17FO3/c1-17-12(16)13(7-3-4-8-13)11-6-5-9-14(15,10-11)18-2/h3-6,9H,7-8,10H2,1-2H3
InChIKeyRODPSTFPVANRNN-UHFFFAOYSA-N
XLogP2.20
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity428

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate (CID 18786344) is methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate is COC(=O)C1(CC=CC1)C2=CC=CC(C2)(OC)F.
What is the InChIKey of Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
The InChIKey is RODPSTFPVANRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-17-12(16)13(7-3-4-8-13)11-6-5-9-14(15,10-11)18-2/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate?
Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate has a molecular weight of 252.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-(5-fluoro-5-methoxycyclohexa-1,3-dien-1-yl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 18786344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).