4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile

C32H27NO6 — CID 161255200

IUPAC4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile
SMILESN#Cc1ccc(CCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(OCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO2.C16H14O4/c17-11-14-3-1-13(2-4-14)9-10-19-16-7-5-15(12-18)6-8-16;17-11-13-3-7-15(8-4-13)20-10-9-12-1-5-14(6-2-12)16(18)19/h1-8,12H,9-10H2;1-8,11H,9-10H2,(H,18,19)
InChIKeyVBUXNSNESVCMHR-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.81
Rot. Bonds11

About 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile

4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile (PubChem CID 161255200) has the molecular formula C32H27NO6 and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile
PubChem CID161255200
Molecular FormulaC32H27NO6
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Name4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile
SMILESN#Cc1ccc(CCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(OCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H13NO2.C16H14O4/c17-11-14-3-1-13(2-4-14)9-10-19-16-7-5-15(12-18)6-8-16;17-11-13-3-7-15(8-4-13)20-10-9-12-1-5-14(6-2-12)16(18)19/h1-8,12H,9-10H2;1-8,11H,9-10H2,(H,18,19)
InChIKeyVBUXNSNESVCMHR-UHFFFAOYSA-N
XLogP5.81
TPSA113.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile?
The IUPAC name of 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile (CID 161255200) is 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile is N#Cc1ccc(CCOc2ccc(C=O)cc2)cc1.O=Cc1ccc(OCCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile?
The InChIKey is VBUXNSNESVCMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2.C16H14O4/c17-11-14-3-1-13(2-4-14)9-10-19-16-7-5-15(12-18)6-8-16;17-11-13-3-7-15(8-4-13)20-10-9-12-1-5-14(6-2-12)16(18)19/h1-8,12H,9-10H2;1-8,11H,9-10H2,(H,18,19).
What are the key properties of 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile?
4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile has a molecular weight of 521.57 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile is sourced from PubChem (CID 161255200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).