methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate

C19H19NO3 — CID 91040171

IUPACmethyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate
SMILESCCC(C#N)c1cc(OCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H19NO3/c1-3-15(12-20)16-9-17(19(21)22-2)11-18(10-16)23-13-14-7-5-4-6-8-14/h4-11,15H,3,13H2,1-2H3
InChIKeyMHWPLYUOTCVCSV-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.07
Rot. Bonds6

About methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate

methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate (PubChem CID 91040171) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate
PubChem CID91040171
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate
SMILESCCC(C#N)c1cc(OCc2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H19NO3/c1-3-15(12-20)16-9-17(19(21)22-2)11-18(10-16)23-13-14-7-5-4-6-8-14/h4-11,15H,3,13H2,1-2H3
InChIKeyMHWPLYUOTCVCSV-UHFFFAOYSA-N
XLogP4.07
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
CID 21440616
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
CID 144638944
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
methyl 3-octadecoxy-5-[1-(3-phenylmethoxyphenoxy)propoxy]benzoate
CID 67826367

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate?
The IUPAC name of methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate (CID 91040171) is methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate is CCC(C#N)c1cc(OCc2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate?
The InChIKey is MHWPLYUOTCVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-15(12-20)16-9-17(19(21)22-2)11-18(10-16)23-13-14-7-5-4-6-8-14/h4-11,15H,3,13H2,1-2H3.
What are the key properties of methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate?
methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate has a molecular weight of 309.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-cyanopropyl)-5-phenylmethoxybenzoate is sourced from PubChem (CID 91040171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).