[4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone

C30H29NO3 — CID 67763929

IUPAC[4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone
SMILESCOc1ccc(C(COc2ccc(C(=O)c3ccccc3)c3ccccc23)N2CCCC2)cc1
InChIInChI=1S/C30H29NO3/c1-33-24-15-13-22(14-16-24)28(31-19-7-8-20-31)21-34-29-18-17-27(25-11-5-6-12-26(25)29)30(32)23-9-3-2-4-10-23/h2-6,9-18,28H,7-8,19-21H2,1H3
InChIKeyIPAXQSYJFYOZMN-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.30
Rot. Bonds8

About [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone

[4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone (PubChem CID 67763929) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone
PubChem CID67763929
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name[4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone
SMILESCOc1ccc(C(COc2ccc(C(=O)c3ccccc3)c3ccccc23)N2CCCC2)cc1
InChIInChI=1S/C30H29NO3/c1-33-24-15-13-22(14-16-24)28(31-19-7-8-20-31)21-34-29-18-17-27(25-11-5-6-12-26(25)29)30(32)23-9-3-2-4-10-23/h2-6,9-18,28H,7-8,19-21H2,1H3
InChIKeyIPAXQSYJFYOZMN-UHFFFAOYSA-N
XLogP6.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone (CID 67763929) is [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone is COc1ccc(C(COc2ccc(C(=O)c3ccccc3)c3ccccc23)N2CCCC2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone?
The InChIKey is IPAXQSYJFYOZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-33-24-15-13-22(14-16-24)28(31-19-7-8-20-31)21-34-29-18-17-27(25-11-5-6-12-26(25)29)30(32)23-9-3-2-4-10-23/h2-6,9-18,28H,7-8,19-21H2,1H3.
What are the key properties of [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone?
[4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone has a molecular weight of 451.57 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethoxy]naphthalen-1-yl]-phenylmethanone is sourced from PubChem (CID 67763929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).