ethyl 4-(2-anilinophenyl)but-3-ynoate

C18H17NO2 — CID 170472213

IUPACethyl 4-(2-anilinophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1Nc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)14-8-10-15-9-6-7-13-17(15)19-16-11-4-3-5-12-16/h3-7,9,11-13,19H,2,14H2,1H3
InChIKeySHYMQCOCQBGGDC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.73
Rot. Bonds4

About ethyl 4-(2-anilinophenyl)but-3-ynoate

ethyl 4-(2-anilinophenyl)but-3-ynoate (PubChem CID 170472213) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 4-(2-anilinophenyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(2-anilinophenyl)but-3-ynoate
PubChem CID170472213
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl 4-(2-anilinophenyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccccc1Nc1ccccc1
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)14-8-10-15-9-6-7-13-17(15)19-16-11-4-3-5-12-16/h3-7,9,11-13,19H,2,14H2,1H3
InChIKeySHYMQCOCQBGGDC-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
ethyl 4-[2-[(2-hydroxyiminoacetyl)amino]phenyl]but-3-ynoate
CID 170472134
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
3-(2-anilinophenyl)prop-2-yn-1-ol
CID 169485761
ethyl 4-(2-fluoro-3-hydroxyphenyl)but-3-ynoate
CID 170470846
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-[3-(hydroxymethyl)-2-methylphenyl]but-3-ynoate
CID 170471182
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
methyl 3-(4-ethoxy-4-oxobut-1-ynyl)-2-fluorobenzoate
CID 170471785
ethyl 4-(4-phenoxyphenyl)but-3-ynoate
CID 170472205

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-anilinophenyl)but-3-ynoate?
The IUPAC name of ethyl 4-(2-anilinophenyl)but-3-ynoate (CID 170472213) is ethyl 4-(2-anilinophenyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(2-anilinophenyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(2-anilinophenyl)but-3-ynoate is CCOC(=O)CC#Cc1ccccc1Nc1ccccc1.
What is the InChIKey of ethyl 4-(2-anilinophenyl)but-3-ynoate?
The InChIKey is SHYMQCOCQBGGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-18(20)14-8-10-15-9-6-7-13-17(15)19-16-11-4-3-5-12-16/h3-7,9,11-13,19H,2,14H2,1H3.
What are the key properties of ethyl 4-(2-anilinophenyl)but-3-ynoate?
ethyl 4-(2-anilinophenyl)but-3-ynoate has a molecular weight of 279.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-anilinophenyl)but-3-ynoate is sourced from PubChem (CID 170472213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).