(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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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).