2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate

C26H21NO4 — CID 101437550

IUPAC2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate
SMILESN#CCCOC(=O)CCc1ccc2c(-c3c(O)ccc4ccccc34)c(O)ccc2c1
InChIInChI=1S/C26H21NO4/c27-14-3-15-31-24(30)13-7-17-6-10-21-19(16-17)9-12-23(29)26(21)25-20-5-2-1-4-18(20)8-11-22(25)28/h1-2,4-6,8-12,16,28-29H,3,7,13,15H2
InChIKeyNAJIDTPEXZHAPF-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.46
Rot. Bonds6

About 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate

2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate (PubChem CID 101437550) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Name2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate
PubChem CID101437550
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate
SMILESN#CCCOC(=O)CCc1ccc2c(-c3c(O)ccc4ccccc34)c(O)ccc2c1
InChIInChI=1S/C26H21NO4/c27-14-3-15-31-24(30)13-7-17-6-10-21-19(16-17)9-12-23(29)26(21)25-20-5-2-1-4-18(20)8-11-22(25)28/h1-2,4-6,8-12,16,28-29H,3,7,13,15H2
InChIKeyNAJIDTPEXZHAPF-UHFFFAOYSA-N
XLogP5.46
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(hydroxymethyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 102520249
1-(2-hydroxynaphthalen-1-yl)-6-(5-sulfanylpentyl)naphthalen-2-ol
CID 11463398
cyanic acid;1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 70289333
methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate
CID 101349305
3-naphthalen-2-ylpropanenitrile
CID 13308301
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
CID 20848816
6-ethynyl-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10018263
bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);bis(propan-2-ol);titanium;hydrate
CID 11764266
2-phenylethyl 3-[3-[3-oxo-3-(2-phenylethoxy)propyl]phenyl]propanoate
CID 162059275
1-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxamide
CID 101266046
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);phosphorous acid
CID 173338729
pyridin-2-ylmethyl 3-naphthalen-2-ylpropanoate
CID 135060944

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate?
The IUPAC name of 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate (CID 101437550) is 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate.
What is the SMILES notation for 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate?
The canonical SMILES for 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate is N#CCCOC(=O)CCc1ccc2c(-c3c(O)ccc4ccccc34)c(O)ccc2c1.
What is the InChIKey of 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate?
The InChIKey is NAJIDTPEXZHAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO4/c27-14-3-15-31-24(30)13-7-17-6-10-21-19(16-17)9-12-23(29)26(21)25-20-5-2-1-4-18(20)8-11-22(25)28/h1-2,4-6,8-12,16,28-29H,3,7,13,15H2.
What are the key properties of 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate?
2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate has a molecular weight of 411.46 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-[6-hydroxy-5-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propanoate is sourced from PubChem (CID 101437550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).