(4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one

C26H27F2NO3 — CID 143251554

IUPAC(4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one
SMILESCC1C=C(F)C=CC1N1C(=O)C(/C=C/C[C@H](O)c2ccc(F)cc2)[C@H]1C1=CC=C(O)CC1
InChIInChI=1S/C26H27F2NO3/c1-16-15-20(28)11-14-23(16)29-25(18-7-12-21(30)13-8-18)22(26(29)32)3-2-4-24(31)17-5-9-19(27)10-6-17/h2-3,5-7,9-12,14-16,22-25,30-31H,4,8,13H2,1H3/b3-2+/t16?,22?,23?,24-,25+/m0/s1
InChIKeyKFGQDPKUQOKEGC-VBWKMNFKSA-N
MW439.50 g/mol
LogP5.22
Rot. Bonds6

About (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one

(4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one (PubChem CID 143251554) has the molecular formula C26H27F2NO3 and a molecular weight of 439.50 g/mol. Its IUPAC name is (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one.

Molecular Properties

Compound Name(4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one
PubChem CID143251554
Molecular FormulaC26H27F2NO3
Molecular Weight439.50 g/mol
Exact Mass439.20
IUPAC Name(4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one
SMILESCC1C=C(F)C=CC1N1C(=O)C(/C=C/C[C@H](O)c2ccc(F)cc2)[C@H]1C1=CC=C(O)CC1
InChIInChI=1S/C26H27F2NO3/c1-16-15-20(28)11-14-23(16)29-25(18-7-12-21(30)13-8-18)22(26(29)32)3-2-4-24(31)17-5-9-19(27)10-6-17/h2-3,5-7,9-12,14-16,22-25,30-31H,4,8,13H2,1H3/b3-2+/t16?,22?,23?,24-,25+/m0/s1
InChIKeyKFGQDPKUQOKEGC-VBWKMNFKSA-N
XLogP5.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one?
The IUPAC name of (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one (CID 143251554) is (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one.
What is the SMILES notation for (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one?
The canonical SMILES for (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one is CC1C=C(F)C=CC1N1C(=O)C(/C=C/C[C@H](O)c2ccc(F)cc2)[C@H]1C1=CC=C(O)CC1.
What is the InChIKey of (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one?
The InChIKey is KFGQDPKUQOKEGC-VBWKMNFKSA-N. The full InChI is InChI=1S/C26H27F2NO3/c1-16-15-20(28)11-14-23(16)29-25(18-7-12-21(30)13-8-18)22(26(29)32)3-2-4-24(31)17-5-9-19(27)10-6-17/h2-3,5-7,9-12,14-16,22-25,30-31H,4,8,13H2,1H3/b3-2+/t16?,22?,23?,24-,25+/m0/s1.
What are the key properties of (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one?
(4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one has a molecular weight of 439.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-[(E,4S)-4-(4-fluorophenyl)-4-hydroxybut-1-enyl]-4-(4-hydroxycyclohexa-1,3-dien-1-yl)azetidin-2-one is sourced from PubChem (CID 143251554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).