N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide

C27H31NO6 — CID 5471650

IUPACN-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide
SMILESC/C(NC(=O)c1ccccc1)=C(/C(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H31NO6/c1-17(28-25(30)19-14-10-7-11-15-19)21(22(29)18-12-8-6-9-13-18)24-23(33-27(4,5)34-24)20-16-31-26(2,3)32-20/h6-15,20,23-24H,16H2,1-5H3,(H,28,30)/b21-17+/t20-,23-,24+/m1/s1
InChIKeyRNQHJAUDECDLLW-DDVBNKGPSA-N
MW465.55 g/mol
LogP4.24
Rot. Bonds6

About N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide

N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide (PubChem CID 5471650) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide
PubChem CID5471650
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC NameN-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide
SMILESC/C(NC(=O)c1ccccc1)=C(/C(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C27H31NO6/c1-17(28-25(30)19-14-10-7-11-15-19)21(22(29)18-12-8-6-9-13-18)24-23(33-27(4,5)34-24)20-16-31-26(2,3)32-20/h6-15,20,23-24H,16H2,1-5H3,(H,28,30)/b21-17+/t20-,23-,24+/m1/s1
InChIKeyRNQHJAUDECDLLW-DDVBNKGPSA-N
XLogP4.24
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide with MolForge

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Related Compounds

[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one
CID 101060939
(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 25018901
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]benzamide
CID 122388100
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
methyl (4R,5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 156595132
methyl (4S,5S)-5-[(4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 154706321
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
[(1R,8R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 71207104
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
(E)-3-(dimethylamino)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 101272679

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide (CID 5471650) is N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide is C/C(NC(=O)c1ccccc1)=C(/C(=O)c1ccccc1)[C@@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide?
The InChIKey is RNQHJAUDECDLLW-DDVBNKGPSA-N. The full InChI is InChI=1S/C27H31NO6/c1-17(28-25(30)19-14-10-7-11-15-19)21(22(29)18-12-8-6-9-13-18)24-23(33-27(4,5)34-24)20-16-31-26(2,3)32-20/h6-15,20,23-24H,16H2,1-5H3,(H,28,30)/b21-17+/t20-,23-,24+/m1/s1.
What are the key properties of N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide?
N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide has a molecular weight of 465.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-4-phenylbut-2-en-2-yl]benzamide is sourced from PubChem (CID 5471650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).