methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate

C23H29NO4 — CID 22616559

IUPACmethyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate
SMILESCCN(CC)C(=O)COc1ccc(CCCC(=O)OC)cc1-c1ccccc1
InChIInChI=1S/C23H29NO4/c1-4-24(5-2)22(25)17-28-21-15-14-18(10-9-13-23(26)27-3)16-20(21)19-11-7-6-8-12-19/h6-8,11-12,14-16H,4-5,9-10,13,17H2,1-3H3
InChIKeyVRCDZUGYYZFPLM-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.10
Rot. Bonds10

About methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate

methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate (PubChem CID 22616559) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate
PubChem CID22616559
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namemethyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate
SMILESCCN(CC)C(=O)COc1ccc(CCCC(=O)OC)cc1-c1ccccc1
InChIInChI=1S/C23H29NO4/c1-4-24(5-2)22(25)17-28-21-15-14-18(10-9-13-23(26)27-3)16-20(21)19-11-7-6-8-12-19/h6-8,11-12,14-16H,4-5,9-10,13,17H2,1-3H3
InChIKeyVRCDZUGYYZFPLM-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate?
The IUPAC name of methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate (CID 22616559) is methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate?
The canonical SMILES for methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate is CCN(CC)C(=O)COc1ccc(CCCC(=O)OC)cc1-c1ccccc1.
What is the InChIKey of methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate?
The InChIKey is VRCDZUGYYZFPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-24(5-2)22(25)17-28-21-15-14-18(10-9-13-23(26)27-3)16-20(21)19-11-7-6-8-12-19/h6-8,11-12,14-16H,4-5,9-10,13,17H2,1-3H3.
What are the key properties of methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate?
methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate has a molecular weight of 383.49 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(diethylamino)-2-oxoethoxy]-3-phenylphenyl]butanoate is sourced from PubChem (CID 22616559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).