ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate

C27H25NO3 — CID 90207524

IUPACethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate
SMILESCCOC(=O)c1cc(N(c2ccccc2)c2cccc3ccccc23)ccc1OCC
InChIInChI=1S/C27H25NO3/c1-3-30-26-18-17-22(19-24(26)27(29)31-4-2)28(21-13-6-5-7-14-21)25-16-10-12-20-11-8-9-15-23(20)25/h5-19H,3-4H2,1-2H3
InChIKeyYIZDNLDPLAOUGQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.89
Rot. Bonds7

About ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate

ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate (PubChem CID 90207524) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate
PubChem CID90207524
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Nameethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate
SMILESCCOC(=O)c1cc(N(c2ccccc2)c2cccc3ccccc23)ccc1OCC
InChIInChI=1S/C27H25NO3/c1-3-30-26-18-17-22(19-24(26)27(29)31-4-2)28(21-13-6-5-7-14-21)25-16-10-12-20-11-8-9-15-23(20)25/h5-19H,3-4H2,1-2H3
InChIKeyYIZDNLDPLAOUGQ-UHFFFAOYSA-N
XLogP6.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate?
The IUPAC name of ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate (CID 90207524) is ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate.
What is the SMILES notation for ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate?
The canonical SMILES for ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate is CCOC(=O)c1cc(N(c2ccccc2)c2cccc3ccccc23)ccc1OCC.
What is the InChIKey of ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate?
The InChIKey is YIZDNLDPLAOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-3-30-26-18-17-22(19-24(26)27(29)31-4-2)28(21-13-6-5-7-14-21)25-16-10-12-20-11-8-9-15-23(20)25/h5-19H,3-4H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate?
ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate has a molecular weight of 411.50 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5-(N-naphthalen-1-ylanilino)benzoate is sourced from PubChem (CID 90207524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).