methyl 4-cyano-3-(4-phenylbutoxy)benzoate

C19H19NO3 — CID 54500758

IUPACmethyl 4-cyano-3-(4-phenylbutoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(OCCCCc2ccccc2)c1
InChIInChI=1S/C19H19NO3/c1-22-19(21)16-10-11-17(14-20)18(13-16)23-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyYCGCRBAIAKEIGK-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.75
Rot. Bonds7

About methyl 4-cyano-3-(4-phenylbutoxy)benzoate

methyl 4-cyano-3-(4-phenylbutoxy)benzoate (PubChem CID 54500758) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-cyano-3-(4-phenylbutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-3-(4-phenylbutoxy)benzoate
PubChem CID54500758
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-cyano-3-(4-phenylbutoxy)benzoate
SMILESCOC(=O)c1ccc(C#N)c(OCCCCc2ccccc2)c1
InChIInChI=1S/C19H19NO3/c1-22-19(21)16-10-11-17(14-20)18(13-16)23-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3
InChIKeyYCGCRBAIAKEIGK-UHFFFAOYSA-N
XLogP3.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
5-[(E)-5-(methoxymethoxy)pent-2-en-2-yl]-2-(4-phenylbutoxy)benzonitrile
CID 175080447
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
CID 153234423
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
CID 70246972

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-(4-phenylbutoxy)benzoate?
The IUPAC name of methyl 4-cyano-3-(4-phenylbutoxy)benzoate (CID 54500758) is methyl 4-cyano-3-(4-phenylbutoxy)benzoate.
What is the SMILES notation for methyl 4-cyano-3-(4-phenylbutoxy)benzoate?
The canonical SMILES for methyl 4-cyano-3-(4-phenylbutoxy)benzoate is COC(=O)c1ccc(C#N)c(OCCCCc2ccccc2)c1.
What is the InChIKey of methyl 4-cyano-3-(4-phenylbutoxy)benzoate?
The InChIKey is YCGCRBAIAKEIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-19(21)16-10-11-17(14-20)18(13-16)23-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3.
What are the key properties of methyl 4-cyano-3-(4-phenylbutoxy)benzoate?
methyl 4-cyano-3-(4-phenylbutoxy)benzoate has a molecular weight of 309.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-(4-phenylbutoxy)benzoate is sourced from PubChem (CID 54500758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).