(4-cyanophenyl) 3-methoxybenzoate

C15H11NO3 — CID 532539

IUPAC(4-cyanophenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H11NO3/c1-18-14-4-2-3-12(9-14)15(17)19-13-7-5-11(10-16)6-8-13/h2-9H,1H3
InChIKeyMWYWRFBEFDEXRC-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.79
Rot. Bonds3

About (4-cyanophenyl) 3-methoxybenzoate

(4-cyanophenyl) 3-methoxybenzoate (PubChem CID 532539) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is (4-cyanophenyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-methoxybenzoate
PubChem CID532539
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name(4-cyanophenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H11NO3/c1-18-14-4-2-3-12(9-14)15(17)19-13-7-5-11(10-16)6-8-13/h2-9H,1H3
InChIKeyMWYWRFBEFDEXRC-UHFFFAOYSA-N
XLogP2.79
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
[4-(4-cyanophenyl)phenyl] 3-bromobenzoate
CID 4038236
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
(2-chloro-4-cyano-6-methoxyphenyl) 3-methoxybenzoate
CID 8802223
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-methoxybenzoate?
The IUPAC name of (4-cyanophenyl) 3-methoxybenzoate (CID 532539) is (4-cyanophenyl) 3-methoxybenzoate.
What is the SMILES notation for (4-cyanophenyl) 3-methoxybenzoate?
The canonical SMILES for (4-cyanophenyl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl) 3-methoxybenzoate?
The InChIKey is MWYWRFBEFDEXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-18-14-4-2-3-12(9-14)15(17)19-13-7-5-11(10-16)6-8-13/h2-9H,1H3.
What are the key properties of (4-cyanophenyl) 3-methoxybenzoate?
(4-cyanophenyl) 3-methoxybenzoate has a molecular weight of 253.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-methoxybenzoate is sourced from PubChem (CID 532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).