methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate

C23H25NO4 — CID 9495176

IUPACmethyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C23H25NO4/c1-15-7-8-19(23(27)28-2)14-20(15)24-22(26)12-11-21(25)18-10-9-16-5-3-4-6-17(16)13-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,26)
InChIKeyYUHKOYDBIVUKCN-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.26
Rot. Bonds6

About methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate

methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate (PubChem CID 9495176) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
PubChem CID9495176
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namemethyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C23H25NO4/c1-15-7-8-19(23(27)28-2)14-20(15)24-22(26)12-11-21(25)18-10-9-16-5-3-4-6-17(16)13-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,26)
InChIKeyYUHKOYDBIVUKCN-UHFFFAOYSA-N
XLogP4.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate with MolForge

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Related Compounds

N-(2-methoxy-5-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9215408
N-(4-iodo-2-methylphenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108795653
methyl 4-methyl-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]benzoate
CID 9378196
methyl 3-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 56543054
ethyl 4-methyl-3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704068
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
N-(2,4-difluorophenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9165021
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 55924559
N-(6-methyl-2-pyridinyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 16573467
[2-(2-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706159

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate (CID 9495176) is methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)c1.
What is the InChIKey of methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate?
The InChIKey is YUHKOYDBIVUKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15-7-8-19(23(27)28-2)14-20(15)24-22(26)12-11-21(25)18-10-9-16-5-3-4-6-17(16)13-18/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,24,26).
What are the key properties of methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate?
methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate has a molecular weight of 379.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzoate is sourced from PubChem (CID 9495176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).