(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one

C24H23NO4 — CID 177464762

IUPAC(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
SMILESC#C/C(=C1\C(=O)N(c2ccc(OC)cc2)[C@H]1C1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C24H23NO4/c1-5-19(16-9-7-6-8-10-16)21-22(20-15-28-24(2,3)29-20)25(23(21)26)17-11-13-18(27-4)14-12-17/h1,6-14,20,22H,15H2,2-4H3/b21-19+/t20?,22-/m0/s1
InChIKeySCQQHEXUYFBYNZ-AJTFKJSPSA-N
MW389.45 g/mol
LogP3.65
Rot. Bonds4

About (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one

(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one (PubChem CID 177464762) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one.

Molecular Properties

Compound Name(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
PubChem CID177464762
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
SMILESC#C/C(=C1\C(=O)N(c2ccc(OC)cc2)[C@H]1C1COC(C)(C)O1)c1ccccc1
InChIInChI=1S/C24H23NO4/c1-5-19(16-9-7-6-8-10-16)21-22(20-15-28-24(2,3)29-20)25(23(21)26)17-11-13-18(27-4)14-12-17/h1,6-14,20,22H,15H2,2-4H3/b21-19+/t20?,22-/m0/s1
InChIKeySCQQHEXUYFBYNZ-AJTFKJSPSA-N
XLogP3.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(3E,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 66574015
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-(4-methoxyphenyl)-2H-azet-4-ol
CID 10469769
tert-butyl 4-[(2S,3Z)-3-(3-bromo-1-phenylprop-2-ynylidene)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154723600
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408557
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
CID 11370986
(3R,4S)-1-(4-methoxyphenyl)-4-phenyl-3-prop-1-en-2-ylazetidin-2-one
CID 100945342
(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 11794697
(3S,4S)-4-benzoyl-1-(4-methoxyphenyl)-3-prop-1-en-2-ylazetidin-2-one
CID 102241614
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
The IUPAC name of (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one (CID 177464762) is (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one.
What is the SMILES notation for (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
The canonical SMILES for (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one is C#C/C(=C1\C(=O)N(c2ccc(OC)cc2)[C@H]1C1COC(C)(C)O1)c1ccccc1.
What is the InChIKey of (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
The InChIKey is SCQQHEXUYFBYNZ-AJTFKJSPSA-N. The full InChI is InChI=1S/C24H23NO4/c1-5-19(16-9-7-6-8-10-16)21-22(20-15-28-24(2,3)29-20)25(23(21)26)17-11-13-18(27-4)14-12-17/h1,6-14,20,22H,15H2,2-4H3/b21-19+/t20?,22-/m0/s1.
What are the key properties of (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one?
(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one has a molecular weight of 389.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one is sourced from PubChem (CID 177464762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).