ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate

C28H25NO3 — CID 122506998

IUPACethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(C)c(NC(=O)c2cc(-c3ccccc3)cc3ccccc23)c(C)c1
InChIInChI=1S/C28H25NO3/c1-4-32-28(31)23-14-18(2)26(19(3)15-23)29-27(30)25-17-22(20-10-6-5-7-11-20)16-21-12-8-9-13-24(21)25/h5-17H,4H2,1-3H3,(H,29,30)
InChIKeyADHMYHISLCBLTG-UHFFFAOYSA-N
MW423.51 g/mol
LogP6.55
Rot. Bonds5

About ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate

ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate (PubChem CID 122506998) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate
PubChem CID122506998
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Nameethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(C)c(NC(=O)c2cc(-c3ccccc3)cc3ccccc23)c(C)c1
InChIInChI=1S/C28H25NO3/c1-4-32-28(31)23-14-18(2)26(19(3)15-23)29-27(30)25-17-22(20-10-6-5-7-11-20)16-21-12-8-9-13-24(21)25/h5-17H,4H2,1-3H3,(H,29,30)
InChIKeyADHMYHISLCBLTG-UHFFFAOYSA-N
XLogP6.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(2-chloroquinoline-4-carbonyl)amino]-3,5-dimethylbenzoate
CID 118174966
ethyl 2-[3-[(3-phenylnaphthalene-1-carbonyl)amino]phenoxy]acetate
CID 131735213
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
methyl 2-phenyl-2-[(3-phenylnaphthalene-1-carbonyl)amino]acetate
CID 10430798
ethyl 3-hydrazinylnaphthalene-1-carboxylate
CID 67271150
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]-2-phenylquinoline-6-carboxylate
CID 46298759
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
2-(3-methoxyphenyl)-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 4673574
ethyl 8-methyl-2-phenylquinoline-6-carboxylate
CID 164676553

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate (CID 122506998) is ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate is CCOC(=O)c1cc(C)c(NC(=O)c2cc(-c3ccccc3)cc3ccccc23)c(C)c1.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate?
The InChIKey is ADHMYHISLCBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-4-32-28(31)23-14-18(2)26(19(3)15-23)29-27(30)25-17-22(20-10-6-5-7-11-20)16-21-12-8-9-13-24(21)25/h5-17H,4H2,1-3H3,(H,29,30).
What are the key properties of ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate?
ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate has a molecular weight of 423.51 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(3-phenylnaphthalene-1-carbonyl)amino]benzoate is sourced from PubChem (CID 122506998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).