1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea

C14H16ClFN2O2 — CID 75435604

IUPAC1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea
SMILESO=C(NCC(O)c1ccc(Cl)c(F)c1)NC1CC=CC1
InChIInChI=1S/C14H16ClFN2O2/c15-11-6-5-9(7-12(11)16)13(19)8-17-14(20)18-10-3-1-2-4-10/h1-2,5-7,10,13,19H,3-4,8H2,(H2,17,18,20)
InChIKeyAKPXWCFPTDFQLC-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.53
Rot. Bonds4

About 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea

1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea (PubChem CID 75435604) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea
PubChem CID75435604
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea
SMILESO=C(NCC(O)c1ccc(Cl)c(F)c1)NC1CC=CC1
InChIInChI=1S/C14H16ClFN2O2/c15-11-6-5-9(7-12(11)16)13(19)8-17-14(20)18-10-3-1-2-4-10/h1-2,5-7,10,13,19H,3-4,8H2,(H2,17,18,20)
InChIKeyAKPXWCFPTDFQLC-UHFFFAOYSA-N
XLogP2.53
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea (CID 75435604) is 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea is O=C(NCC(O)c1ccc(Cl)c(F)c1)NC1CC=CC1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea?
The InChIKey is AKPXWCFPTDFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c15-11-6-5-9(7-12(11)16)13(19)8-17-14(20)18-10-3-1-2-4-10/h1-2,5-7,10,13,19H,3-4,8H2,(H2,17,18,20).
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea?
1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea has a molecular weight of 298.75 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea is sourced from PubChem (CID 75435604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).