(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one

C23H19F2NO4 — CID 2484091

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2N(c3ccccc3Oc3ccccc3)C(=O)C2(F)F)cc1OC
InChIInChI=1S/C23H19F2NO4/c1-28-19-13-12-15(14-20(19)29-2)21-23(24,25)22(27)26(21)17-10-6-7-11-18(17)30-16-8-4-3-5-9-16/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyOPNORQSYCXUKRL-NRFANRHFSA-N
MW411.40 g/mol
LogP5.22
Rot. Bonds6

About (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one

(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one (PubChem CID 2484091) has the molecular formula C23H19F2NO4 and a molecular weight of 411.40 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one
PubChem CID2484091
Molecular FormulaC23H19F2NO4
Molecular Weight411.40 g/mol
Exact Mass411.13
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2N(c3ccccc3Oc3ccccc3)C(=O)C2(F)F)cc1OC
InChIInChI=1S/C23H19F2NO4/c1-28-19-13-12-15(14-20(19)29-2)21-23(24,25)22(27)26(21)17-10-6-7-11-18(17)30-16-8-4-3-5-9-16/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyOPNORQSYCXUKRL-NRFANRHFSA-N
XLogP5.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 2311624
(2S)-2-(3,4-dimethoxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 7386974
(2S)-3-(2-phenoxyphenyl)-2-phenyl-1,3-thiazolidin-4-one
CID 27566922
2-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122345675
(4S)-3,3-difluoro-4-(4-fluorophenyl)-1-phenylazetidin-2-one
CID 2316341
(2R)-2-(4-bromophenyl)-3-(2-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 27566937
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
1-(4,5-dimethoxy-2-phenoxyphenyl)-4,5-dimethoxy-2-phenoxybenzene
CID 11419749
(3S,4S)-4-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-3-phenoxyazetidin-2-one
CID 7123224
4,5-dimethoxy-2-phenoxyaniline
CID 83008509
1,4-dimethoxy-2-phenoxybenzene;molecular nitrogen
CID 70565966

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one (CID 2484091) is (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one is COc1ccc([C@@H]2N(c3ccccc3Oc3ccccc3)C(=O)C2(F)F)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one?
The InChIKey is OPNORQSYCXUKRL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F2NO4/c1-28-19-13-12-15(14-20(19)29-2)21-23(24,25)22(27)26(21)17-10-6-7-11-18(17)30-16-8-4-3-5-9-16/h3-14,21H,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one?
(4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one has a molecular weight of 411.40 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-3,3-difluoro-1-(2-phenoxyphenyl)azetidin-2-one is sourced from PubChem (CID 2484091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).