(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol

C28H31NO3 — CID 122218329

IUPAC(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C28H31NO3/c1-28(2)31-20-25(32-28)27(30)24(19-18-21-12-6-3-7-13-21)29-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24-27,29-30H,20H2,1-2H3/b19-18+/t24-,25+,27-/m0/s1
InChIKeyPDERXFIEGCBSCT-MNVBYOLNSA-N
MW429.56 g/mol
LogP4.96
Rot. Bonds8

About (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol

(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (PubChem CID 122218329) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
PubChem CID122218329
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESCC1(C)OC[C@H]([C@@H](O)[C@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C28H31NO3/c1-28(2)31-20-25(32-28)27(30)24(19-18-21-12-6-3-7-13-21)29-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24-27,29-30H,20H2,1-2H3/b19-18+/t24-,25+,27-/m0/s1
InChIKeyPDERXFIEGCBSCT-MNVBYOLNSA-N
XLogP4.96
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The IUPAC name of (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (CID 122218329) is (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.
What is the SMILES notation for (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The canonical SMILES for (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is CC1(C)OC[C@H]([C@@H](O)[C@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The InChIKey is PDERXFIEGCBSCT-MNVBYOLNSA-N. The full InChI is InChI=1S/C28H31NO3/c1-28(2)31-20-25(32-28)27(30)24(19-18-21-12-6-3-7-13-21)29-26(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-19,24-27,29-30H,20H2,1-2H3/b19-18+/t24-,25+,27-/m0/s1.
What are the key properties of (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol has a molecular weight of 429.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is sourced from PubChem (CID 122218329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).