ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate

C27H31ClN2O3 — CID 67399814

IUPACethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(-c2cnc(-c3ccc(OC(C)C)c(Cl)c3)nc2)c1CC
InChIInChI=1S/C27H31ClN2O3/c1-5-22-19(10-8-12-26(31)32-6-2)9-7-11-23(22)21-16-29-27(30-17-21)20-13-14-25(24(28)15-20)33-18(3)4/h7,9,11,13-18H,5-6,8,10,12H2,1-4H3
InChIKeyOTVUIZWDYWALHD-UHFFFAOYSA-N
MW467.01 g/mol
LogP6.70
Rot. Bonds10

About ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate

ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate (PubChem CID 67399814) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate
PubChem CID67399814
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Nameethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate
SMILESCCOC(=O)CCCc1cccc(-c2cnc(-c3ccc(OC(C)C)c(Cl)c3)nc2)c1CC
InChIInChI=1S/C27H31ClN2O3/c1-5-22-19(10-8-12-26(31)32-6-2)9-7-11-23(22)21-16-29-27(30-17-21)20-13-14-25(24(28)15-20)33-18(3)4/h7,9,11,13-18H,5-6,8,10,12H2,1-4H3
InChIKeyOTVUIZWDYWALHD-UHFFFAOYSA-N
XLogP6.70
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate?
The IUPAC name of ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate (CID 67399814) is ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate?
The canonical SMILES for ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate is CCOC(=O)CCCc1cccc(-c2cnc(-c3ccc(OC(C)C)c(Cl)c3)nc2)c1CC.
What is the InChIKey of ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate?
The InChIKey is OTVUIZWDYWALHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-5-22-19(10-8-12-26(31)32-6-2)9-7-11-23(22)21-16-29-27(30-17-21)20-13-14-25(24(28)15-20)33-18(3)4/h7,9,11,13-18H,5-6,8,10,12H2,1-4H3.
What are the key properties of ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate?
ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate has a molecular weight of 467.01 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(3-chloro-4-propan-2-yloxyphenyl)pyrimidin-5-yl]-2-ethylphenyl]butanoate is sourced from PubChem (CID 67399814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).