(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione

C21H16ClFO3 — CID 135234361

IUPAC(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CC[C@@H]1CC(=O)C(c2c(F)cc(-c3ccc(Cl)cc3)cc2OC)C1=O
InChIInChI=1S/C21H16ClFO3/c1-3-4-13-10-17(24)20(21(13)25)19-16(23)9-14(11-18(19)26-2)12-5-7-15(22)8-6-12/h1,5-9,11,13,20H,4,10H2,2H3/t13-,20?/m1/s1
InChIKeyQUMFQTHUUJJJAH-CRIUFTBBSA-N
MW370.81 g/mol
LogP4.42
Rot. Bonds4

About (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione

(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione (PubChem CID 135234361) has the molecular formula C21H16ClFO3 and a molecular weight of 370.81 g/mol. Its IUPAC name is (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione.

Molecular Properties

Compound Name(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
PubChem CID135234361
Molecular FormulaC21H16ClFO3
Molecular Weight370.81 g/mol
Exact Mass370.08
IUPAC Name(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione
SMILESC#CC[C@@H]1CC(=O)C(c2c(F)cc(-c3ccc(Cl)cc3)cc2OC)C1=O
InChIInChI=1S/C21H16ClFO3/c1-3-4-13-10-17(24)20(21(13)25)19-16(23)9-14(11-18(19)26-2)12-5-7-15(22)8-6-12/h1,5-9,11,13,20H,4,10H2,2H3/t13-,20?/m1/s1
InChIKeyQUMFQTHUUJJJAH-CRIUFTBBSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The IUPAC name of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione (CID 135234361) is (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione.
What is the SMILES notation for (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The canonical SMILES for (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione is C#CC[C@@H]1CC(=O)C(c2c(F)cc(-c3ccc(Cl)cc3)cc2OC)C1=O.
What is the InChIKey of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
The InChIKey is QUMFQTHUUJJJAH-CRIUFTBBSA-N. The full InChI is InChI=1S/C21H16ClFO3/c1-3-4-13-10-17(24)20(21(13)25)19-16(23)9-14(11-18(19)26-2)12-5-7-15(22)8-6-12/h1,5-9,11,13,20H,4,10H2,2H3/t13-,20?/m1/s1.
What are the key properties of (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione?
(4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione has a molecular weight of 370.81 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-(4-chlorophenyl)-2-fluoro-6-methoxyphenyl]-4-prop-2-ynylcyclopentane-1,3-dione is sourced from PubChem (CID 135234361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).