propyl 4-(cyanomethyl)-2-propoxybenzoate

C15H19NO3 — CID 21261905

IUPACpropyl 4-(cyanomethyl)-2-propoxybenzoate
SMILESCCCOC(=O)c1ccc(CC#N)cc1OCCC
InChIInChI=1S/C15H19NO3/c1-3-9-18-14-11-12(7-8-16)5-6-13(14)15(17)19-10-4-2/h5-6,11H,3-4,7,9-10H2,1-2H3
InChIKeyFVMAHAQPZBROOJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.11
Rot. Bonds7

About propyl 4-(cyanomethyl)-2-propoxybenzoate

propyl 4-(cyanomethyl)-2-propoxybenzoate (PubChem CID 21261905) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is propyl 4-(cyanomethyl)-2-propoxybenzoate.

Molecular Properties

Compound Namepropyl 4-(cyanomethyl)-2-propoxybenzoate
PubChem CID21261905
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namepropyl 4-(cyanomethyl)-2-propoxybenzoate
SMILESCCCOC(=O)c1ccc(CC#N)cc1OCCC
InChIInChI=1S/C15H19NO3/c1-3-9-18-14-11-12(7-8-16)5-6-13(14)15(17)19-10-4-2/h5-6,11H,3-4,7,9-10H2,1-2H3
InChIKeyFVMAHAQPZBROOJ-UHFFFAOYSA-N
XLogP3.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-2-ethoxybenzoic acid
CID 21261767
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325
propyl 2-methoxy-4-propylbenzoate
CID 175548133
2-(4-butoxy-3-methoxyphenyl)acetonitrile
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carbonic acid;propyl 2-propoxybenzoate
CID 69345278
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
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propyl 2-carbamoyl-5-ethylbenzoate
CID 57025682
2-butoxy-4-ethylbenzoic acid
CID 174580616
propyl 2,5-diethylbenzoate
CID 22448167
4-[2-[4-(hydrazinecarbonyl)-3-propoxyphenyl]ethynyl]-2-propoxybenzohydrazide
CID 155213251
pentyl 2-propoxybenzoate
CID 70564677
2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
CID 102359045

Frequently Asked Questions

What is the IUPAC name of propyl 4-(cyanomethyl)-2-propoxybenzoate?
The IUPAC name of propyl 4-(cyanomethyl)-2-propoxybenzoate (CID 21261905) is propyl 4-(cyanomethyl)-2-propoxybenzoate.
What is the SMILES notation for propyl 4-(cyanomethyl)-2-propoxybenzoate?
The canonical SMILES for propyl 4-(cyanomethyl)-2-propoxybenzoate is CCCOC(=O)c1ccc(CC#N)cc1OCCC.
What is the InChIKey of propyl 4-(cyanomethyl)-2-propoxybenzoate?
The InChIKey is FVMAHAQPZBROOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-9-18-14-11-12(7-8-16)5-6-13(14)15(17)19-10-4-2/h5-6,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of propyl 4-(cyanomethyl)-2-propoxybenzoate?
propyl 4-(cyanomethyl)-2-propoxybenzoate has a molecular weight of 261.32 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(cyanomethyl)-2-propoxybenzoate is sourced from PubChem (CID 21261905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).