4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol

C30H35NO3 — CID 155125012

IUPAC4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(C(OC)OC)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-4-28(22-8-6-5-7-9-22)29(24-12-16-27(32)17-13-24)23-10-14-26(15-11-23)31-20-18-25(19-21-31)30(33-2)34-3/h5-17,25,30,32H,4,18-21H2,1-3H3
InChIKeyYYTUXYYMIQNYDW-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.60
Rot. Bonds8

About 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol

4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 155125012) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID155125012
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Name4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(C(OC)OC)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-4-28(22-8-6-5-7-9-22)29(24-12-16-27(32)17-13-24)23-10-14-26(15-11-23)31-20-18-25(19-21-31)30(33-2)34-3/h5-17,25,30,32H,4,18-21H2,1-3H3
InChIKeyYYTUXYYMIQNYDW-UHFFFAOYSA-N
XLogP6.60
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol (CID 155125012) is 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(N2CCC(C(OC)OC)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is YYTUXYYMIQNYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-4-28(22-8-6-5-7-9-22)29(24-12-16-27(32)17-13-24)23-10-14-26(15-11-23)31-20-18-25(19-21-31)30(33-2)34-3/h5-17,25,30,32H,4,18-21H2,1-3H3.
What are the key properties of 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol?
4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 457.61 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 155125012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).