methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate

C23H27NO4 — CID 133186921

IUPACmethyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate
SMILESCCC(Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C23H27NO4/c1-4-21(28-18-13-12-16-8-5-6-9-17(16)14-18)22(25)24-20-11-7-10-19(15(20)2)23(26)27-3/h7,10-14,21H,4-6,8-9H2,1-3H3,(H,24,25)
InChIKeyKBGMCLADJMJMSB-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.46
Rot. Bonds6

About methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate

methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate (PubChem CID 133186921) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate
PubChem CID133186921
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate
SMILESCCC(Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C23H27NO4/c1-4-21(28-18-13-12-16-8-5-6-9-17(16)14-18)22(25)24-20-11-7-10-19(15(20)2)23(26)27-3/h7,10-14,21H,4-6,8-9H2,1-3H3,(H,24,25)
InChIKeyKBGMCLADJMJMSB-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 94013322
methyl 4,5-dimethoxy-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]amino]benzoate
CID 100518071
(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100746467
(2R)-N-(2-chlorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100755174
(2R)-N-(2-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100745817
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 100561674
N-(2-phenoxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133200251
N-prop-2-enyl-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzamide
CID 133201842
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
methyl 2-methyl-3-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 92682140
N-(3-propan-2-yloxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133199833
methyl 3-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]-2-methylbenzoate
CID 92677984

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate (CID 133186921) is methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate is CCC(Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate?
The InChIKey is KBGMCLADJMJMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-21(28-18-13-12-16-8-5-6-9-17(16)14-18)22(25)24-20-11-7-10-19(15(20)2)23(26)27-3/h7,10-14,21H,4-6,8-9H2,1-3H3,(H,24,25).
What are the key properties of methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate?
methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate has a molecular weight of 381.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate is sourced from PubChem (CID 133186921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).