3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol

C22H20O3 — CID 102453520

IUPAC3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol
SMILESCCC1=C(c2c(OC)ccc3ccccc23)c2ccccc2C(O)O1
InChIInChI=1S/C22H20O3/c1-3-18-21(16-10-6-7-11-17(16)22(23)25-18)20-15-9-5-4-8-14(15)12-13-19(20)24-2/h4-13,22-23H,3H2,1-2H3
InChIKeyXDKXCBHHWAMREW-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.04
Rot. Bonds3

About 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol

3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol (PubChem CID 102453520) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol.

Molecular Properties

Compound Name3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol
PubChem CID102453520
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol
SMILESCCC1=C(c2c(OC)ccc3ccccc23)c2ccccc2C(O)O1
InChIInChI=1S/C22H20O3/c1-3-18-21(16-10-6-7-11-17(16)22(23)25-18)20-15-9-5-4-8-14(15)12-13-19(20)24-2/h4-13,22-23H,3H2,1-2H3
InChIKeyXDKXCBHHWAMREW-UHFFFAOYSA-N
XLogP5.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxynaphthalen-1-yl)-3,4-dihydronaphthalen-2-ol
CID 162414492
1-[2-(chloromethyl)phenyl]-2-methoxynaphthalene
CID 169227684
1-(2-diethoxyphosphorylphenyl)-2-methoxynaphthalene
CID 122233213
4-(2-methoxynaphthalen-1-yl)-5-naphthalen-1-yl-1,3,6,8-tetrahydrofuro[3,4-e][2]benzofuran
CID 122215151
[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]oxyphosphane
CID 129073654
2-methoxy-1-[2-(2-methoxynaphthalen-1-yl)-3,4,5,6-tetraphenylphenyl]naphthalene
CID 11017918
barium(2+);bis(1-(2-methoxynaphthalen-1-yl)naphthalen-2-olate)
CID 10952722
7-(2-methoxynaphthalen-1-yl)benzo[a]anthracene
CID 71619168
2-(2-methoxynaphthalen-1-yl)pyridine
CID 71446434
4-(2-methoxynaphthalen-1-yl)anthracen-2-ol
CID 132597550
4-(2-methoxynaphthalen-1-yl)-1,2-oxazol-5-amine
CID 117353085
13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide
CID 101461300

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol?
The IUPAC name of 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol (CID 102453520) is 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol.
What is the SMILES notation for 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol?
The canonical SMILES for 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol is CCC1=C(c2c(OC)ccc3ccccc23)c2ccccc2C(O)O1.
What is the InChIKey of 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol?
The InChIKey is XDKXCBHHWAMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-3-18-21(16-10-6-7-11-17(16)22(23)25-18)20-15-9-5-4-8-14(15)12-13-19(20)24-2/h4-13,22-23H,3H2,1-2H3.
What are the key properties of 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol?
3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol has a molecular weight of 332.40 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-methoxynaphthalen-1-yl)-1H-isochromen-1-ol is sourced from PubChem (CID 102453520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).