4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol

C21H21NO4 — CID 146350470

IUPAC4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol
SMILESCC(C)c1c(O)ccc2ccc(CCc3cc(N=O)c(O)cc3O)cc12
InChIInChI=1S/C21H21NO4/c1-12(2)21-16-9-13(3-5-14(16)7-8-18(21)23)4-6-15-10-17(22-26)20(25)11-19(15)24/h3,5,7-12,23-25H,4,6H2,1-2H3
InChIKeyDHBKGHHBXPLSNQ-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.26
Rot. Bonds5

About 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol

4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol (PubChem CID 146350470) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol.

Molecular Properties

Compound Name4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol
PubChem CID146350470
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol
SMILESCC(C)c1c(O)ccc2ccc(CCc3cc(N=O)c(O)cc3O)cc12
InChIInChI=1S/C21H21NO4/c1-12(2)21-16-9-13(3-5-14(16)7-8-18(21)23)4-6-15-10-17(22-26)20(25)11-19(15)24/h3,5,7-12,23-25H,4,6H2,1-2H3
InChIKeyDHBKGHHBXPLSNQ-UHFFFAOYSA-N
XLogP5.26
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol?
The IUPAC name of 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol (CID 146350470) is 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol.
What is the SMILES notation for 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol?
The canonical SMILES for 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol is CC(C)c1c(O)ccc2ccc(CCc3cc(N=O)c(O)cc3O)cc12.
What is the InChIKey of 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol?
The InChIKey is DHBKGHHBXPLSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-12(2)21-16-9-13(3-5-14(16)7-8-18(21)23)4-6-15-10-17(22-26)20(25)11-19(15)24/h3,5,7-12,23-25H,4,6H2,1-2H3.
What are the key properties of 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol?
4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol has a molecular weight of 351.40 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-hydroxy-8-propan-2-ylnaphthalen-2-yl)ethyl]-6-nitrosobenzene-1,3-diol is sourced from PubChem (CID 146350470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).