[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate

C27H21NO3 — CID 70636929

IUPAC[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
SMILESCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H21NO3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)27(29)31-26(18-28)21-11-7-14-23(17-21)30-22-12-3-2-4-13-22/h2-17,19,26H,1H3
InChIKeyQIELHATVAPDPSD-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.54
Rot. Bonds6

About [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate

[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate (PubChem CID 70636929) has the molecular formula C27H21NO3 and a molecular weight of 407.47 g/mol. Its IUPAC name is [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Name[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
PubChem CID70636929
Molecular FormulaC27H21NO3
Molecular Weight407.47 g/mol
Exact Mass407.15
IUPAC Name[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate
SMILESCC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H21NO3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)27(29)31-26(18-28)21-11-7-14-23(17-21)30-22-12-3-2-4-13-22/h2-17,19,26H,1H3
InChIKeyQIELHATVAPDPSD-UHFFFAOYSA-N
XLogP6.54
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(S)-cyano-(3-phenoxyphenyl)methyl] N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 54266452
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-yloctanoate
CID 71386880
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
CID 172999566
[cyano-(3-phenoxyphenyl)methyl] 4,5,5,5-tetrabromo-3-methyl-2-propan-2-ylpentanoate
CID 142103972
[cyano-(3-phenoxyphenyl)methyl] 2-(2-methoxyphenoxy)-3-methylbutanoate
CID 10693987
[cyano-(3-phenoxyphenyl)methyl] 2-chloro-3-methyl-4-[N-(trifluoromethyl)anilino]butanoate
CID 88634803

Frequently Asked Questions

What is the IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate?
The IUPAC name of [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate (CID 70636929) is [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate.
What is the SMILES notation for [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate?
The canonical SMILES for [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate is CC(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1cccc2ccccc12.
What is the InChIKey of [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate?
The InChIKey is QIELHATVAPDPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3/c1-19(24-16-8-10-20-9-5-6-15-25(20)24)27(29)31-26(18-28)21-11-7-14-23(17-21)30-22-12-3-2-4-13-22/h2-17,19,26H,1H3.
What are the key properties of [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate?
[cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate has a molecular weight of 407.47 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(3-phenoxyphenyl)methyl] 2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 70636929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).