4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol

C23H25NO2 — CID 118283014

IUPAC4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol
SMILESCOc1cc(CC[C@@H](C)N2Cc3ccc4ccccc4c3C2)ccc1O
InChIInChI=1S/C23H25NO2/c1-16(7-8-17-9-12-22(25)23(13-17)26-2)24-14-19-11-10-18-5-3-4-6-20(18)21(19)15-24/h3-6,9-13,16,25H,7-8,14-15H2,1-2H3/t16-/m1/s1
InChIKeyKNGYABGOZYWDMZ-MRXNPFEDSA-N
MW347.46 g/mol
LogP4.89
Rot. Bonds5

About 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol

4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol (PubChem CID 118283014) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol
PubChem CID118283014
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol
SMILESCOc1cc(CC[C@@H](C)N2Cc3ccc4ccccc4c3C2)ccc1O
InChIInChI=1S/C23H25NO2/c1-16(7-8-17-9-12-22(25)23(13-17)26-2)24-14-19-11-10-18-5-3-4-6-20(18)21(19)15-24/h3-6,9-13,16,25H,7-8,14-15H2,1-2H3/t16-/m1/s1
InChIKeyKNGYABGOZYWDMZ-MRXNPFEDSA-N
XLogP4.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(5,7-dihydro-[1,3]dioxolo[4,5-f]isoindol-6-yl)butyl]-2-methoxyphenol
CID 123497705
4-[3-(4-benzylpiperidin-1-yl)butyl]-2-methoxyphenol;ethane
CID 144539907
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
CID 170737289
2-[4-[3-(5-fluoro-1,3-dihydroisoindol-2-yl)butyl]-2-methoxyphenoxy]ethanol
CID 123185299
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
4-(4,4-dimethyl-5-naphthalen-2-ylpentyl)-2-methoxyphenol
CID 90885816
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
ethane;2-methoxy-4-propylphenol
CID 144852330

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol?
The IUPAC name of 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol (CID 118283014) is 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol?
The canonical SMILES for 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol is COc1cc(CC[C@@H](C)N2Cc3ccc4ccccc4c3C2)ccc1O.
What is the InChIKey of 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol?
The InChIKey is KNGYABGOZYWDMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25NO2/c1-16(7-8-17-9-12-22(25)23(13-17)26-2)24-14-19-11-10-18-5-3-4-6-20(18)21(19)15-24/h3-6,9-13,16,25H,7-8,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol?
4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol has a molecular weight of 347.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1,3-dihydrobenzo[e]isoindol-2-yl)butyl]-2-methoxyphenol is sourced from PubChem (CID 118283014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).