(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

C28H37NO4 — CID 10411533

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC2CC(C)CCC2C(C)C)c(O)c1
InChIInChI=1S/C28H37NO4/c1-6-29(7-2)20-13-15-24(25(30)17-20)27(31)22-10-8-9-11-23(22)28(32)33-26-16-19(5)12-14-21(26)18(3)4/h8-11,13,15,17-19,21,26,30H,6-7,12,14,16H2,1-5H3
InChIKeyNUJCOIRNPFQZLR-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.09
Rot. Bonds8

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (PubChem CID 10411533) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
PubChem CID10411533
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
SMILESCCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC2CC(C)CCC2C(C)C)c(O)c1
InChIInChI=1S/C28H37NO4/c1-6-29(7-2)20-13-15-24(25(30)17-20)27(31)22-10-8-9-11-23(22)28(32)33-26-16-19(5)12-14-21(26)18(3)4/h8-11,13,15,17-19,21,26,30H,6-7,12,14,16H2,1-5H3
InChIKeyNUJCOIRNPFQZLR-UHFFFAOYSA-N
XLogP6.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate with MolForge

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Related Compounds

2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(E)-4-[2-[4-(diethylamino)-2-hydroxybenzoyl]benzoyl]oxybut-2-enyl] 2-[4-(diethylamino)-2-methylbenzoyl]benzoate
CID 142905842
1-O-[2-(3-aminophenyl)-2-oxoethyl] 2-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,2-dicarboxylate
CID 23789860
(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
2-(2-hydroxyethoxy)ethyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate
CID 153448457

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate (CID 10411533) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)OC2CC(C)CCC2C(C)C)c(O)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
The InChIKey is NUJCOIRNPFQZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-6-29(7-2)20-13-15-24(25(30)17-20)27(31)22-10-8-9-11-23(22)28(32)33-26-16-19(5)12-14-21(26)18(3)4/h8-11,13,15,17-19,21,26,30H,6-7,12,14,16H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate has a molecular weight of 451.61 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate is sourced from PubChem (CID 10411533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).