1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride

C30H34ClNO3 — CID 3069186

IUPAC1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
SMILESCOc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1cccc(OCCN2CCCC2)c1.Cl
InChIInChI=1S/C30H33NO3.ClH/c1-30(2)29(22-10-5-4-6-11-22)28(26-15-14-24(32-3)21-27(26)34-30)23-12-9-13-25(20-23)33-19-18-31-16-7-8-17-31;/h4-6,9-15,20-21H,7-8,16-19H2,1-3H3;1H
InChIKeyGZSQPAVCWRNXME-UHFFFAOYSA-N
MW492.06 g/mol
LogP6.72
Rot. Bonds7

About 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride

1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride (PubChem CID 3069186) has the molecular formula C30H34ClNO3 and a molecular weight of 492.06 g/mol. Its IUPAC name is 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
PubChem CID3069186
Molecular FormulaC30H34ClNO3
Molecular Weight492.06 g/mol
Exact Mass491.22
IUPAC Name1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
SMILESCOc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1cccc(OCCN2CCCC2)c1.Cl
InChIInChI=1S/C30H33NO3.ClH/c1-30(2)29(22-10-5-4-6-11-22)28(26-15-14-24(32-3)21-27(26)34-30)23-12-9-13-25(20-23)33-19-18-31-16-7-8-17-31;/h4-6,9-15,20-21H,7-8,16-19H2,1-3H3;1H
InChIKeyGZSQPAVCWRNXME-UHFFFAOYSA-N
XLogP6.72
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
1-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 24845436
1-[2-[4-[[6-(3-methoxyphenyl)naphthalen-2-yl]oxymethoxy]phenoxy]ethyl]piperidine
CID 139884839
4-chloro-2-(4-methoxyphenyl)-6-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 171470139
1-[3-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]propyl]pyrrolidine;hydrochloride
CID 21154614
1-[2-[3-(6-methoxy-2-phenyl-1-benzofuran-3-yl)-4-methylphenoxy]ethyl]piperidine;hydrochloride
CID 67634824
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723601
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
(2Z)-2-[(3-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one
CID 118723602
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride?
The IUPAC name of 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride (CID 3069186) is 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride?
The canonical SMILES for 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride is COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1cccc(OCCN2CCCC2)c1.Cl.
What is the InChIKey of 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride?
The InChIKey is GZSQPAVCWRNXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3.ClH/c1-30(2)29(22-10-5-4-6-11-22)28(26-15-14-24(32-3)21-27(26)34-30)23-12-9-13-25(20-23)33-19-18-31-16-7-8-17-31;/h4-6,9-15,20-21H,7-8,16-19H2,1-3H3;1H.
What are the key properties of 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride?
1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride has a molecular weight of 492.06 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 3069186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).