4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride

C30H36ClNO4 — CID 162646267

IUPAC4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C30H35NO4.ClH/c32-20-5-9-29(23-6-2-1-3-7-23)30(24-10-14-27(34)15-11-24)25-12-16-28(17-13-25)35-21-19-31-18-4-8-26(31)22-33;/h1-3,6-7,10-17,26,32-34H,4-5,8-9,18-22H2;1H/b30-29-;/t26-;/m1./s1
InChIKeyPUUZQGFZAABHAA-VSNNFTROSA-N
MW510.07 g/mol
LogP5.38
Rot. Bonds11

About 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride

4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride (PubChem CID 162646267) has the molecular formula C30H36ClNO4 and a molecular weight of 510.07 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
PubChem CID162646267
Molecular FormulaC30H36ClNO4
Molecular Weight510.07 g/mol
Exact Mass509.23
IUPAC Name4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride
SMILESCl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1
InChIInChI=1S/C30H35NO4.ClH/c32-20-5-9-29(23-6-2-1-3-7-23)30(24-10-14-27(34)15-11-24)25-12-16-28(17-13-25)35-21-19-31-18-4-8-26(31)22-33;/h1-3,6-7,10-17,26,32-34H,4-5,8-9,18-22H2;1H/b30-29-;/t26-;/m1./s1
InChIKeyPUUZQGFZAABHAA-VSNNFTROSA-N
XLogP5.38
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.07
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride (CID 162646267) is 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride is Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC[C@@H]2CO)cc1)c1ccccc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
The InChIKey is PUUZQGFZAABHAA-VSNNFTROSA-N. The full InChI is InChI=1S/C30H35NO4.ClH/c32-20-5-9-29(23-6-2-1-3-7-23)30(24-10-14-27(34)15-11-24)25-12-16-28(17-13-25)35-21-19-31-18-4-8-26(31)22-33;/h1-3,6-7,10-17,26,32-34H,4-5,8-9,18-22H2;1H/b30-29-;/t26-;/m1./s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride?
4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride has a molecular weight of 510.07 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 162646267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).