ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate

C23H29NO3 — CID 58150497

IUPACethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(-c2ccncc2)c1
InChIInChI=1S/C23H29NO3/c1-4-26-23(25)21(13-16(2)3)19-7-8-22(27-15-17-5-6-17)20(14-19)18-9-11-24-12-10-18/h7-12,14,16-17,21H,4-6,13,15H2,1-3H3
InChIKeyJINLVTOFKYANOD-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.23
Rot. Bonds9

About ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate

ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate (PubChem CID 58150497) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
PubChem CID58150497
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(-c2ccncc2)c1
InChIInChI=1S/C23H29NO3/c1-4-26-23(25)21(13-16(2)3)19-7-8-22(27-15-17-5-6-17)20(14-19)18-9-11-24-12-10-18/h7-12,14,16-17,21H,4-6,13,15H2,1-3H3
InChIKeyJINLVTOFKYANOD-UHFFFAOYSA-N
XLogP5.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate (CID 58150497) is ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(-c2ccncc2)c1.
What is the InChIKey of ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate?
The InChIKey is JINLVTOFKYANOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-4-26-23(25)21(13-16(2)3)19-7-8-22(27-15-17-5-6-17)20(14-19)18-9-11-24-12-10-18/h7-12,14,16-17,21H,4-6,13,15H2,1-3H3.
What are the key properties of ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate?
ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate has a molecular weight of 367.49 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate is sourced from PubChem (CID 58150497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).