(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one

C21H23ClO4 — CID 102361867

IUPAC(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
SMILESCC1(C)OC[C@@H]([C@H](CC(=O)c2ccc(Cl)cc2)OCc2ccccc2)O1
InChIInChI=1S/C21H23ClO4/c1-21(2)25-14-20(26-21)19(24-13-15-6-4-3-5-7-15)12-18(23)16-8-10-17(22)11-9-16/h3-11,19-20H,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyRNPVBHWDVLHABC-PMACEKPBSA-N
MW374.86 g/mol
LogP4.65
Rot. Bonds7

About (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one

(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one (PubChem CID 102361867) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
PubChem CID102361867
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
SMILESCC1(C)OC[C@@H]([C@H](CC(=O)c2ccc(Cl)cc2)OCc2ccccc2)O1
InChIInChI=1S/C21H23ClO4/c1-21(2)25-14-20(26-21)19(24-13-15-6-4-3-5-7-15)12-18(23)16-8-10-17(22)11-9-16/h3-11,19-20H,12-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyRNPVBHWDVLHABC-PMACEKPBSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2,2-dimethyl-4-[(1S)-1-phenylmethoxybut-3-ynyl]-1,3-dioxolane
CID 146166797
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 134883106
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(1S)-3-bis(phenylmethoxy)phosphoryl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 10645786
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(2R,4S)-1-[(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 16751307

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one (CID 102361867) is (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one is CC1(C)OC[C@@H]([C@H](CC(=O)c2ccc(Cl)cc2)OCc2ccccc2)O1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one?
The InChIKey is RNPVBHWDVLHABC-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-21(2)25-14-20(26-21)19(24-13-15-6-4-3-5-7-15)12-18(23)16-8-10-17(22)11-9-16/h3-11,19-20H,12-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one?
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one has a molecular weight of 374.86 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one is sourced from PubChem (CID 102361867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).