2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline

C21H18N2O2 — CID 59124256

IUPAC2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
SMILESCOc1cc(N)c(C#CC2CCc3ccccc32)cc1-c1cnco1
InChIInChI=1S/C21H18N2O2/c1-24-20-11-19(22)16(10-18(20)21-12-23-13-25-21)9-8-15-7-6-14-4-2-3-5-17(14)15/h2-5,10-13,15H,6-7,22H2,1H3
InChIKeyJLICDPJWVOBEQT-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.01
Rot. Bonds2

About 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline

2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline (PubChem CID 59124256) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
PubChem CID59124256
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline
SMILESCOc1cc(N)c(C#CC2CCc3ccccc32)cc1-c1cnco1
InChIInChI=1S/C21H18N2O2/c1-24-20-11-19(22)16(10-18(20)21-12-23-13-25-21)9-8-15-7-6-14-4-2-3-5-17(14)15/h2-5,10-13,15H,6-7,22H2,1H3
InChIKeyJLICDPJWVOBEQT-UHFFFAOYSA-N
XLogP4.01
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
The IUPAC name of 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline (CID 59124256) is 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline is COc1cc(N)c(C#CC2CCc3ccccc32)cc1-c1cnco1.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
The InChIKey is JLICDPJWVOBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-24-20-11-19(22)16(10-18(20)21-12-23-13-25-21)9-8-15-7-6-14-4-2-3-5-17(14)15/h2-5,10-13,15H,6-7,22H2,1H3.
What are the key properties of 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline?
2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline has a molecular weight of 330.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-inden-1-yl)ethynyl]-5-methoxy-4-(1,3-oxazol-5-yl)aniline is sourced from PubChem (CID 59124256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).