ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate

C29H25NO4 — CID 11385429

IUPACethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(-c3ccc(C(=O)OCC)cc3)c2-c2ccccn2)cc1
InChIInChI=1S/C29H25NO4/c1-3-33-28(31)22-15-11-20(12-16-22)24-8-7-9-25(27(24)26-10-5-6-19-30-26)21-13-17-23(18-14-21)29(32)34-4-2/h5-19H,3-4H2,1-2H3
InChIKeyOKVXAHIEGLXKFU-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.44
Rot. Bonds7

About ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate

ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate (PubChem CID 11385429) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate
PubChem CID11385429
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Nameethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cccc(-c3ccc(C(=O)OCC)cc3)c2-c2ccccn2)cc1
InChIInChI=1S/C29H25NO4/c1-3-33-28(31)22-15-11-20(12-16-22)24-8-7-9-25(27(24)26-10-5-6-19-30-26)21-13-17-23(18-14-21)29(32)34-4-2/h5-19H,3-4H2,1-2H3
InChIKeyOKVXAHIEGLXKFU-UHFFFAOYSA-N
XLogP6.44
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Methyl 3-[({2'-(Aminomethyl)-5'-[(3-Fluoropyridin-4-Yl)carbamoyl]biphenyl-3-Yl}carbonyl)amino]-4-Fluorobenzoate
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CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
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Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate?
The IUPAC name of ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate (CID 11385429) is ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate?
The canonical SMILES for ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate is CCOC(=O)c1ccc(-c2cccc(-c3ccc(C(=O)OCC)cc3)c2-c2ccccn2)cc1.
What is the InChIKey of ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate?
The InChIKey is OKVXAHIEGLXKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-3-33-28(31)22-15-11-20(12-16-22)24-8-7-9-25(27(24)26-10-5-6-19-30-26)21-13-17-23(18-14-21)29(32)34-4-2/h5-19H,3-4H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate?
ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate has a molecular weight of 451.52 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethoxycarbonylphenyl)-2-pyridin-2-ylphenyl]benzoate is sourced from PubChem (CID 11385429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).