3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol

C27H28Cl2O4 — CID 123536933

IUPAC3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol
SMILESCC1(C)OCC(C(OCc2ccccc2)C(O)Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)O1
InChIInChI=1S/C27H28Cl2O4/c1-27(2)32-17-25(33-27)26(31-16-19-6-4-3-5-7-19)24(30)12-18-8-10-20(11-9-18)21-13-22(28)15-23(29)14-21/h3-11,13-15,24-26,30H,12,16-17H2,1-2H3
InChIKeyBCSSMJFHTWKCJZ-UHFFFAOYSA-N
MW487.42 g/mol
LogP6.30
Rot. Bonds8

About 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol

3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol (PubChem CID 123536933) has the molecular formula C27H28Cl2O4 and a molecular weight of 487.42 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol
PubChem CID123536933
Molecular FormulaC27H28Cl2O4
Molecular Weight487.42 g/mol
Exact Mass486.14
IUPAC Name3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol
SMILESCC1(C)OCC(C(OCc2ccccc2)C(O)Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)O1
InChIInChI=1S/C27H28Cl2O4/c1-27(2)32-17-25(33-27)26(31-16-19-6-4-3-5-7-19)24(30)12-18-8-10-20(11-9-18)21-13-22(28)15-23(29)14-21/h3-11,13-15,24-26,30H,12,16-17H2,1-2H3
InChIKeyBCSSMJFHTWKCJZ-UHFFFAOYSA-N
XLogP6.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-amine
CID 123264271
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(2S,3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(naphthalen-2-ylmethoxy)-2,3-bis(phenylmethoxy)butan-1-ol
CID 25193976
(1S,2S)-2-[[2-[[(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]methyl]phenyl]methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102376072
(3S)-1-(4-chlorophenyl)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-1-one
CID 102361867
(4R)-2,2-dimethyl-4-[(E,1R)-2-methyl-1-phenylmethoxybut-2-enyl]-1,3-dioxolane
CID 15311099
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
(3R)-3-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropane-1,2-diol
CID 72708076
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
[(2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-phenylpropyl]carbamic acid
CID 67221524

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol?
The IUPAC name of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol (CID 123536933) is 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol.
What is the SMILES notation for 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol?
The canonical SMILES for 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol is CC1(C)OCC(C(OCc2ccccc2)C(O)Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)O1.
What is the InChIKey of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol?
The InChIKey is BCSSMJFHTWKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2O4/c1-27(2)32-17-25(33-27)26(31-16-19-6-4-3-5-7-19)24(30)12-18-8-10-20(11-9-18)21-13-22(28)15-23(29)14-21/h3-11,13-15,24-26,30H,12,16-17H2,1-2H3.
What are the key properties of 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol?
3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol has a molecular weight of 487.42 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenyl)phenyl]-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-phenylmethoxypropan-2-ol is sourced from PubChem (CID 123536933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).