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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Related Compounds

ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate
CID 90352041
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
N-(3,4-dimethylphenyl)-N-phenylnaphthalen-1-amine
CID 123561846
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
N,N-diphenylnaphthalen-1-amine
CID 11392281
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 58598982
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 158590649
N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
N,N-diphenylaniline;N,N-diphenylnaphthalen-1-amine;N,N-diphenylnaphthalen-2-amine;ethane;N-naphthalen-1-yl-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-phenylnaphthalen-2-amine;N-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 161430896
bis[3,5-bis(N-naphthalen-1-ylanilino)phenyl]methanone
CID 58240005
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336

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).