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

C30H35NO3 — CID 122218330

IUPAC(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESCCC1(CC)OC[C@H]([C@H](O)[C@@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C30H35NO3/c1-3-30(4-2)33-22-27(34-30)29(32)26(21-20-23-14-8-5-9-15-23)31-28(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,26-29,31-32H,3-4,22H2,1-2H3/b21-20+/t26-,27-,29-/m1/s1
InChIKeyMRWNQIBICNGYSS-CBBMXRJFSA-N
MW457.61 g/mol
LogP5.74
Rot. Bonds10

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

(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (PubChem CID 122218330) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
PubChem CID122218330
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESCCC1(CC)OC[C@H]([C@H](O)[C@@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C30H35NO3/c1-3-30(4-2)33-22-27(34-30)29(32)26(21-20-23-14-8-5-9-15-23)31-28(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,26-29,31-32H,3-4,22H2,1-2H3/b21-20+/t26-,27-,29-/m1/s1
InChIKeyMRWNQIBICNGYSS-CBBMXRJFSA-N
XLogP5.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The IUPAC name of (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (CID 122218330) is (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.
What is the SMILES notation for (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The canonical SMILES for (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is CCC1(CC)OC[C@H]([C@H](O)[C@@H](/C=C/c2ccccc2)NC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The InChIKey is MRWNQIBICNGYSS-CBBMXRJFSA-N. The full InChI is InChI=1S/C30H35NO3/c1-3-30(4-2)33-22-27(34-30)29(32)26(21-20-23-14-8-5-9-15-23)31-28(24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-21,26-29,31-32H,3-4,22H2,1-2H3/b21-20+/t26-,27-,29-/m1/s1.
What are the key properties of (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol has a molecular weight of 457.61 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is sourced from PubChem (CID 122218330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).