(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione

C21H18ClFO3 — CID 139394328

IUPAC(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione
SMILESC/C=C/[C@@H]1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3)cc2OC)C1=O
InChIInChI=1S/C21H18ClFO3/c1-3-4-13-10-17(24)20(21(13)25)19-16(22)9-14(11-18(19)26-2)12-5-7-15(23)8-6-12/h3-9,11,13,20H,10H2,1-2H3/b4-3+/t13-,20?/m1/s1
InChIKeyNGGQYDXBUROBAS-RBDHSEACSA-N
MW372.82 g/mol
LogP4.97
Rot. Bonds4

About (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione

(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione (PubChem CID 139394328) has the molecular formula C21H18ClFO3 and a molecular weight of 372.82 g/mol. Its IUPAC name is (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione
PubChem CID139394328
Molecular FormulaC21H18ClFO3
Molecular Weight372.82 g/mol
Exact Mass372.09
IUPAC Name(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione
SMILESC/C=C/[C@@H]1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3)cc2OC)C1=O
InChIInChI=1S/C21H18ClFO3/c1-3-4-13-10-17(24)20(21(13)25)19-16(22)9-14(11-18(19)26-2)12-5-7-15(23)8-6-12/h3-9,11,13,20H,10H2,1-2H3/b4-3+/t13-,20?/m1/s1
InChIKeyNGGQYDXBUROBAS-RBDHSEACSA-N
XLogP4.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione?
The IUPAC name of (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione (CID 139394328) is (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione.
What is the SMILES notation for (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione?
The canonical SMILES for (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione is C/C=C/[C@@H]1CC(=O)C(c2c(Cl)cc(-c3ccc(F)cc3)cc2OC)C1=O.
What is the InChIKey of (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione?
The InChIKey is NGGQYDXBUROBAS-RBDHSEACSA-N. The full InChI is InChI=1S/C21H18ClFO3/c1-3-4-13-10-17(24)20(21(13)25)19-16(22)9-14(11-18(19)26-2)12-5-7-15(23)8-6-12/h3-9,11,13,20H,10H2,1-2H3/b4-3+/t13-,20?/m1/s1.
What are the key properties of (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione?
(4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione has a molecular weight of 372.82 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-chloro-4-(4-fluorophenyl)-6-methoxyphenyl]-4-[(E)-prop-1-enyl]cyclopentane-1,3-dione is sourced from PubChem (CID 139394328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).