[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone

C33H37NO4 — CID 15381842

IUPAC[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
SMILESCOc1ccc(C2=C(C(=O)c3ccc(OCCN4CCC(C)(C)C4)cc3)c3ccc(OC)cc3CC2)cc1
InChIInChI=1S/C33H37NO4/c1-33(2)17-18-34(22-33)19-20-38-27-12-7-24(8-13-27)32(35)31-29(23-5-10-26(36-3)11-6-23)15-9-25-21-28(37-4)14-16-30(25)31/h5-8,10-14,16,21H,9,15,17-20,22H2,1-4H3
InChIKeyJQBTWKSJNPCKGO-UHFFFAOYSA-N
MW511.66 g/mol
LogP6.55
Rot. Bonds9

About [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone

[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone (PubChem CID 15381842) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
PubChem CID15381842
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
SMILESCOc1ccc(C2=C(C(=O)c3ccc(OCCN4CCC(C)(C)C4)cc3)c3ccc(OC)cc3CC2)cc1
InChIInChI=1S/C33H37NO4/c1-33(2)17-18-34(22-33)19-20-38-27-12-7-24(8-13-27)32(35)31-29(23-5-10-26(36-3)11-6-23)15-9-25-21-28(37-4)14-16-30(25)31/h5-8,10-14,16,21H,9,15,17-20,22H2,1-4H3
InChIKeyJQBTWKSJNPCKGO-UHFFFAOYSA-N
XLogP6.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.55
H-Bond Donors ≤ 50
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-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
The IUPAC name of [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone (CID 15381842) is [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone.
What is the SMILES notation for [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
The canonical SMILES for [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone is COc1ccc(C2=C(C(=O)c3ccc(OCCN4CCC(C)(C)C4)cc3)c3ccc(OC)cc3CC2)cc1.
What is the InChIKey of [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
The InChIKey is JQBTWKSJNPCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-33(2)17-18-34(22-33)19-20-38-27-12-7-24(8-13-27)32(35)31-29(23-5-10-26(36-3)11-6-23)15-9-25-21-28(37-4)14-16-30(25)31/h5-8,10-14,16,21H,9,15,17-20,22H2,1-4H3.
What are the key properties of [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone?
[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone has a molecular weight of 511.66 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone is sourced from PubChem (CID 15381842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).