(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate

C27H21NO4 — CID 126184955

IUPAC(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C27H21NO4/c1-18-9-11-20(12-10-18)26(30)28-22-15-13-21(14-16-22)27(31)32-17-25(29)24-8-4-6-19-5-2-3-7-23(19)24/h2-16H,17H2,1H3,(H,28,30)
InChIKeyMRMQNCAFUYOKAI-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.44
Rot. Bonds6

About (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate

(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate (PubChem CID 126184955) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate
PubChem CID126184955
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C27H21NO4/c1-18-9-11-20(12-10-18)26(30)28-22-15-13-21(14-16-22)27(31)32-17-25(29)24-8-4-6-19-5-2-3-7-23(19)24/h2-16H,17H2,1H3,(H,28,30)
InChIKeyMRMQNCAFUYOKAI-UHFFFAOYSA-N
XLogP5.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-naphthalen-1-yl-2-oxoethyl) 4-(propanoylamino)benzoate
CID 1218309
(2-naphthalen-1-yl-2-oxoethyl) 2-[(4-methylbenzoyl)amino]acetate
CID 40618352
pentyl 4-(naphthalene-1-carbonylamino)benzoate
CID 19203532
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-(4-benzamidophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 7628104
N-[4-[(2-methylphenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 2988389
N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 21369028
phenacyl 4-[(4-bromobenzoyl)amino]benzoate
CID 2265866
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-methylbenzoyl)amino]benzoate
CID 126188615
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
(2-naphthalen-1-yl-2-oxoethyl) 2-(propanoylamino)benzoate
CID 1218310
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 42976841

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate?
The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate (CID 126184955) is (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate.
What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate?
The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate is Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(=O)c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate?
The InChIKey is MRMQNCAFUYOKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-18-9-11-20(12-10-18)26(30)28-22-15-13-21(14-16-22)27(31)32-17-25(29)24-8-4-6-19-5-2-3-7-23(19)24/h2-16H,17H2,1H3,(H,28,30).
What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate?
(2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-2-oxoethyl) 4-[(4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 126184955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).