4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol

C20H22Cl2O2 — CID 170737289

IUPAC4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
SMILESCOc1cc(CC[C@@H](C)C2Cc3cc(Cl)c(Cl)cc3C2)ccc1O
InChIInChI=1S/C20H22Cl2O2/c1-12(3-4-13-5-6-19(23)20(7-13)24-2)14-8-15-10-17(21)18(22)11-16(15)9-14/h5-7,10-12,14,23H,3-4,8-9H2,1-2H3/t12-/m1/s1
InChIKeyFZWVNVNTZLMIRA-GFCCVEGCSA-N
MW365.30 g/mol
LogP5.69
Rot. Bonds5

About 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol

4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol (PubChem CID 170737289) has the molecular formula C20H22Cl2O2 and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
PubChem CID170737289
Molecular FormulaC20H22Cl2O2
Molecular Weight365.30 g/mol
Exact Mass364.10
IUPAC Name4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
SMILESCOc1cc(CC[C@@H](C)C2Cc3cc(Cl)c(Cl)cc3C2)ccc1O
InChIInChI=1S/C20H22Cl2O2/c1-12(3-4-13-5-6-19(23)20(7-13)24-2)14-8-15-10-17(21)18(22)11-16(15)9-14/h5-7,10-12,14,23H,3-4,8-9H2,1-2H3/t12-/m1/s1
InChIKeyFZWVNVNTZLMIRA-GFCCVEGCSA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.30
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol with MolForge

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Related Compounds

4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613
4-[3-[2-(3,4-dichlorophenyl)propan-2-ylamino]butyl]-2-methoxyphenol
CID 71276995
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
4-[5-(4-tert-butylphenyl)-3-methylpentyl]-2-methoxyphenol;methane
CID 161393125
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
CID 79697795
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-[(E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-3-enyl]-2-methoxyphenol
CID 45276601
ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol?
The IUPAC name of 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol (CID 170737289) is 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol?
The canonical SMILES for 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol is COc1cc(CC[C@@H](C)C2Cc3cc(Cl)c(Cl)cc3C2)ccc1O.
What is the InChIKey of 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol?
The InChIKey is FZWVNVNTZLMIRA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22Cl2O2/c1-12(3-4-13-5-6-19(23)20(7-13)24-2)14-8-15-10-17(21)18(22)11-16(15)9-14/h5-7,10-12,14,23H,3-4,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol?
4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol has a molecular weight of 365.30 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol is sourced from PubChem (CID 170737289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).