4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole

C18H21NO — CID 173144085

IUPAC4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole
SMILESCCCCOC1=C(c2cccc3ccccc23)NCC1
InChIInChI=1S/C18H21NO/c1-2-3-13-20-17-11-12-19-18(17)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,19H,2-3,11-13H2,1H3
InChIKeyZOYRGRBBQDCBQH-UHFFFAOYSA-N
MW267.37 g/mol
LogP4.32
Rot. Bonds5

About 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole

4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole (PubChem CID 173144085) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole.

Molecular Properties

Compound Name4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole
PubChem CID173144085
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole
SMILESCCCCOC1=C(c2cccc3ccccc23)NCC1
InChIInChI=1S/C18H21NO/c1-2-3-13-20-17-11-12-19-18(17)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,19H,2-3,11-13H2,1H3
InChIKeyZOYRGRBBQDCBQH-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole
CID 173144042
1-butoxynaphthalene
CID 13262700
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
(NE)-N-(2-naphthalen-1-yl-3-pentylcyclopent-2-en-1-ylidene)hydroxylamine
CID 11558391
heptane;phenanthrene
CID 157482146
1-(hexoxymethyl)naphthalene
CID 18427527
1-naphthalen-1-ylnaphthalene;ruthenium(2+);dichloride
CID 11327769
1,4-dibutoxynaphthalene
CID 22016411
9,10-dioctoxyanthracene
CID 21304201
2-heptoxy-1-naphthalen-1-ylethanamine
CID 43127496
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
1-decoxyphenanthrene
CID 140993229

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole?
The IUPAC name of 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole (CID 173144085) is 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole.
What is the SMILES notation for 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole?
The canonical SMILES for 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole is CCCCOC1=C(c2cccc3ccccc23)NCC1.
What is the InChIKey of 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole?
The InChIKey is ZOYRGRBBQDCBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-2-3-13-20-17-11-12-19-18(17)16-10-6-8-14-7-4-5-9-15(14)16/h4-10,19H,2-3,11-13H2,1H3.
What are the key properties of 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole?
4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole has a molecular weight of 267.37 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-naphthalen-1-yl-2,3-dihydro-1H-pyrrole is sourced from PubChem (CID 173144085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).