2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C16H19NO3 — CID 123890436

IUPAC2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOc1ccc(Cn2c(O)c3c(c2O)CCCC3)cc1
InChIInChI=1S/C16H19NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h6-9,18-19H,2-5,10H2,1H3
InChIKeyQVMXHLKDKHPNAP-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.84
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123890436) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123890436
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESCOc1ccc(Cn2c(O)c3c(c2O)CCCC3)cc1
InChIInChI=1S/C16H19NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h6-9,18-19H,2-5,10H2,1H3
InChIKeyQVMXHLKDKHPNAP-UHFFFAOYSA-N
XLogP2.84
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626601
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 23917722
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
1-[(4-methoxyphenyl)methyl]-3-nitrosoindol-2-ol
CID 2142444
[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 54793850
[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 95165485
1-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]pyrrole
CID 134951685
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
2-[(4-methoxyphenyl)methyl]-1,2-thiazolidine
CID 101352609
4-[hydroxy(methoxy)methyl]-1-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-one
CID 135210466

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123890436) is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is COc1ccc(Cn2c(O)c3c(c2O)CCCC3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is QVMXHLKDKHPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h6-9,18-19H,2-5,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 273.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123890436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).