2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid

C26H31NO5 — CID 67624521

IUPAC2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid
SMILESCC(=O)OCN(Cc1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H31NO5/c1-17(28)32-16-27(23(29)19-8-6-7-9-20(19)24(30)31)15-18-10-11-21-22(14-18)26(4,5)13-12-25(21,2)3/h6-11,14H,12-13,15-16H2,1-5H3,(H,30,31)
InChIKeyLRFPEYHYAYIFHV-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.90
Rot. Bonds6

About 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid

2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid (PubChem CID 67624521) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid
PubChem CID67624521
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid
SMILESCC(=O)OCN(Cc1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)c1ccccc1C(=O)O
InChIInChI=1S/C26H31NO5/c1-17(28)32-16-27(23(29)19-8-6-7-9-20(19)24(30)31)15-18-10-11-21-22(14-18)26(4,5)13-12-25(21,2)3/h6-11,14H,12-13,15-16H2,1-5H3,(H,30,31)
InChIKeyLRFPEYHYAYIFHV-UHFFFAOYSA-N
XLogP4.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
2-{[(2-Methylbenzyl)amino]carbonyl}benzoic acid
CID 7315336
5-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-2-phenylbenzoic acid
CID 10761890
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
2-(((2-Ethylhexyl)methylamino)carbonyl)benzoic acid
CID 15800895
Benzoic acid, 2-[(dioctadecylamino)carbonyl]-
CID 12011835
2-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]benzoic acid
CID 3244695
4-[[(3,4-Dimethylbenzoyl)amino]methyl]benzoic acid
CID 17171885
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-methylbenzoic acid
CID 137651853
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-methylbenzoic acid
CID 137651997
2-[4-[[Butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 162646206
2-[4-[[Benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208

Frequently Asked Questions

What is the IUPAC name of 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid (CID 67624521) is 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid is CC(=O)OCN(Cc1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid?
The InChIKey is LRFPEYHYAYIFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17(28)32-16-27(23(29)19-8-6-7-9-20(19)24(30)31)15-18-10-11-21-22(14-18)26(4,5)13-12-25(21,2)3/h6-11,14H,12-13,15-16H2,1-5H3,(H,30,31).
What are the key properties of 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid?
2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyloxymethyl-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]carbamoyl]benzoic acid is sourced from PubChem (CID 67624521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).