ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate

C26H27NO3 — CID 156725208

IUPACethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate
SMILESC=C(COc1ccccc1CC(=O)OCC)c1cc(-c2cccc(N)c2)ccc1C
InChIInChI=1S/C26H27NO3/c1-4-29-26(28)16-22-8-5-6-11-25(22)30-17-19(3)24-15-21(13-12-18(24)2)20-9-7-10-23(27)14-20/h5-15H,3-4,16-17,27H2,1-2H3
InChIKeyKGKPSLKJCQPJSF-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.44
Rot. Bonds8

About ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate

ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate (PubChem CID 156725208) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate
PubChem CID156725208
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nameethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate
SMILESC=C(COc1ccccc1CC(=O)OCC)c1cc(-c2cccc(N)c2)ccc1C
InChIInChI=1S/C26H27NO3/c1-4-29-26(28)16-22-8-5-6-11-25(22)30-17-19(3)24-15-21(13-12-18(24)2)20-9-7-10-23(27)14-20/h5-15H,3-4,16-17,27H2,1-2H3
InChIKeyKGKPSLKJCQPJSF-UHFFFAOYSA-N
XLogP5.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-(2-((3'-(1-Aminoethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid
CID 117820213
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6-(3-Aminophenyl)-5,7-dimethyl-4-phenylchromen-2-one
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p-Cymene-2-carboxylic acid, 3-methoxy-, p-aminophenyl ester
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2-[2-(2-Amino-4-ethyl-6-fluorophenoxy)-5-methylphenyl]acetic acid
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2-[3-(3-Aminophenyl)-2-chroman-6-yl-6-(trifluoromethyl)phenyl]-2-tert-butoxy-acetic acid
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3-(4-Ethoxyphenyl)-5-phenylaniline
CID 13510422
3,5-Bis(4-ethoxyphenyl)aniline
CID 76326670
Methyl 3-amino-5-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 21112948
Methyl 3-[3-amino-5-naphthalen-2-yl-4-[1-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoate
CID 22558607
Methyl 3-[3-amino-5-naphthalen-2-yl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 22558897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate (CID 156725208) is ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate is C=C(COc1ccccc1CC(=O)OCC)c1cc(-c2cccc(N)c2)ccc1C.
What is the InChIKey of ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate?
The InChIKey is KGKPSLKJCQPJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-4-29-26(28)16-22-8-5-6-11-25(22)30-17-19(3)24-15-21(13-12-18(24)2)20-9-7-10-23(27)14-20/h5-15H,3-4,16-17,27H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate?
ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate has a molecular weight of 401.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[5-(3-aminophenyl)-2-methylphenyl]prop-2-enoxy]phenyl]acetate is sourced from PubChem (CID 156725208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).