2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C35H43NO4 — CID 175422484

IUPAC2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.CCN(CC)c1ccc(C(=O)c2ccccc2C=O)c(O)c1.Cc1ccccc1
InChIInChI=1S/C18H19NO3.C10H16O.C7H8/c1-3-19(4-2)14-9-10-16(17(21)11-14)18(22)15-8-6-5-7-13(15)12-20;1-9(2)7-4-5-10(9,3)8(11)6-7;1-7-5-3-2-4-6-7/h5-12,21H,3-4H2,1-2H3;7H,4-6H2,1-3H3;2-6H,1H3
InChIKeyYMMBHXBDJUAYOC-UHFFFAOYSA-N
MW541.73 g/mol
LogP7.68
Rot. Bonds6

About 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 175422484) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID175422484
Molecular FormulaC35H43NO4
Molecular Weight541.73 g/mol
Exact Mass541.32
IUPAC Name2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.CCN(CC)c1ccc(C(=O)c2ccccc2C=O)c(O)c1.Cc1ccccc1
InChIInChI=1S/C18H19NO3.C10H16O.C7H8/c1-3-19(4-2)14-9-10-16(17(21)11-14)18(22)15-8-6-5-7-13(15)12-20;1-9(2)7-4-5-10(9,3)8(11)6-7;1-7-5-3-2-4-6-7/h5-12,21H,3-4H2,1-2H3;7H,4-6H2,1-3H3;2-6H,1H3
InChIKeyYMMBHXBDJUAYOC-UHFFFAOYSA-N
XLogP7.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 175422484) is 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.CCN(CC)c1ccc(C(=O)c2ccccc2C=O)c(O)c1.Cc1ccccc1.
What is the InChIKey of 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is YMMBHXBDJUAYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3.C10H16O.C7H8/c1-3-19(4-2)14-9-10-16(17(21)11-14)18(22)15-8-6-5-7-13(15)12-20;1-9(2)7-4-5-10(9,3)8(11)6-7;1-7-5-3-2-4-6-7/h5-12,21H,3-4H2,1-2H3;7H,4-6H2,1-3H3;2-6H,1H3.
What are the key properties of 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 541.73 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-hydroxybenzoyl]benzaldehyde;toluene;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 175422484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).