ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate

C24H20N2O3 — CID 175644845

IUPACethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3cc(C(=O)N4CC(C#N)C4)ccc23)cc1
InChIInChI=1S/C24H20N2O3/c1-2-29-24(28)18-8-6-17(7-9-18)21-5-3-4-19-12-20(10-11-22(19)21)23(27)26-14-16(13-25)15-26/h3-12,16H,2,14-15H2,1H3
InChIKeyPPPCZXSPQVQBFN-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.28
Rot. Bonds4

About ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate

ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate (PubChem CID 175644845) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate
PubChem CID175644845
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Nameethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc3cc(C(=O)N4CC(C#N)C4)ccc23)cc1
InChIInChI=1S/C24H20N2O3/c1-2-29-24(28)18-8-6-17(7-9-18)21-5-3-4-19-12-20(10-11-22(19)21)23(27)26-14-16(13-25)15-26/h3-12,16H,2,14-15H2,1H3
InChIKeyPPPCZXSPQVQBFN-UHFFFAOYSA-N
XLogP4.28
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 4-[5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]naphthalen-1-yl]benzoate
CID 176502152
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
CID 2979797
ethyl 4-(2-phosphanylphenyl)benzoate
CID 22374006
N,N-diethyl-3-[6-[(3R)-3-fluoropyrrolidine-1-carbonyl]naphthalen-1-yl]benzamide
CID 172661171
3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
ethyl 2-(4-ethoxycarbonylphenyl)-6-fluorobenzoate
CID 102026387
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
ethyl 4-(6-cyano-2-pyridinyl)benzoate
CID 14097204
ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate
CID 71500674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate?
The IUPAC name of ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate (CID 175644845) is ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate?
The canonical SMILES for ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate is CCOC(=O)c1ccc(-c2cccc3cc(C(=O)N4CC(C#N)C4)ccc23)cc1.
What is the InChIKey of ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate?
The InChIKey is PPPCZXSPQVQBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c1-2-29-24(28)18-8-6-17(7-9-18)21-5-3-4-19-12-20(10-11-22(19)21)23(27)26-14-16(13-25)15-26/h3-12,16H,2,14-15H2,1H3.
What are the key properties of ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate?
ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate has a molecular weight of 384.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3-cyanoazetidine-1-carbonyl)naphthalen-1-yl]benzoate is sourced from PubChem (CID 175644845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).