ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate

C30H35NO4 — CID 18931917

IUPACethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(N(c2cccc(CCC(=O)OCC)c2)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C30H35NO4/c1-5-34-29(32)17-14-24-9-7-11-26(20-24)31(28-16-13-22(3)23(4)19-28)27-12-8-10-25(21-27)15-18-30(33)35-6-2/h7-13,16,19-21H,5-6,14-15,17-18H2,1-4H3
InChIKeyCUOWZMUPMBHARW-UHFFFAOYSA-N
MW473.61 g/mol
LogP6.76
Rot. Bonds11

About ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate

ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate (PubChem CID 18931917) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate
PubChem CID18931917
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Nameethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(N(c2cccc(CCC(=O)OCC)c2)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C30H35NO4/c1-5-34-29(32)17-14-24-9-7-11-26(20-24)31(28-16-13-22(3)23(4)19-28)27-12-8-10-25(21-27)15-18-30(33)35-6-2/h7-13,16,19-21H,5-6,14-15,17-18H2,1-4H3
InChIKeyCUOWZMUPMBHARW-UHFFFAOYSA-N
XLogP6.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate?
The IUPAC name of ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate (CID 18931917) is ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate is CCOC(=O)CCc1cccc(N(c2cccc(CCC(=O)OCC)c2)c2ccc(C)c(C)c2)c1.
What is the InChIKey of ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate?
The InChIKey is CUOWZMUPMBHARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4/c1-5-34-29(32)17-14-24-9-7-11-26(20-24)31(28-16-13-22(3)23(4)19-28)27-12-8-10-25(21-27)15-18-30(33)35-6-2/h7-13,16,19-21H,5-6,14-15,17-18H2,1-4H3.
What are the key properties of ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate?
ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate has a molecular weight of 473.61 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(N-[3-(3-ethoxy-3-oxopropyl)phenyl]-3,4-dimethylanilino)phenyl]propanoate is sourced from PubChem (CID 18931917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).