benzoic acid;ethanamine;ethane;bis(1-phenylethanone)

C29H41NO4 — CID 161498622

IUPACbenzoic acid;ethanamine;ethane;bis(1-phenylethanone)
SMILESCC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.CCN.O=C(O)c1ccccc1
InChIInChI=1S/2C8H8O.C7H6O2.C2H7N.2C2H6/c2*1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-2-3;2*1-2/h2*2-6H,1H3;1-5H,(H,8,9);2-3H2,1H3;2*1-2H3
InChIKeyWGNVXSILMUGCDE-UHFFFAOYSA-N
MW467.65 g/mol
LogP7.18
Rot. Bonds3

About benzoic acid;ethanamine;ethane;bis(1-phenylethanone)

benzoic acid;ethanamine;ethane;bis(1-phenylethanone) (PubChem CID 161498622) has the molecular formula C29H41NO4 and a molecular weight of 467.65 g/mol. Its IUPAC name is benzoic acid;ethanamine;ethane;bis(1-phenylethanone).

Molecular Properties

Compound Namebenzoic acid;ethanamine;ethane;bis(1-phenylethanone)
PubChem CID161498622
Molecular FormulaC29H41NO4
Molecular Weight467.65 g/mol
Exact Mass467.30
IUPAC Namebenzoic acid;ethanamine;ethane;bis(1-phenylethanone)
SMILESCC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.CCN.O=C(O)c1ccccc1
InChIInChI=1S/2C8H8O.C7H6O2.C2H7N.2C2H6/c2*1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-2-3;2*1-2/h2*2-6H,1H3;1-5H,(H,8,9);2-3H2,1H3;2*1-2H3
InChIKeyWGNVXSILMUGCDE-UHFFFAOYSA-N
XLogP7.18
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoic acid, compd. with cyclohexanamine (1:1)
CID 197016
1,4-Benzenedicarboxylic acid, polymer with 1,6-hexanediamine and hexanedioic acid
CID 66636913
4-[4-(4-Carboxybenzoyl)benzoyl]benzoic acid
CID 220047
4-(4-Benzoylbenzoyl)benzoic acid
CID 10042260
4-[4-(2-Phenylacetyl)benzoyl]benzoic acid
CID 10088855
4-[4-[(4-Methylphenyl)methyl]benzoyl]benzoic acid
CID 10381969
4-[4-(4-Methyl-benzoyl)-benzoyl]-benzoic acid
CID 10450174
4-[4-(4-Tert-butylbenzoyl)benzoyl]benzoic acid
CID 10475240
4-[4-(2-Phenylacetyl)phenyl]benzoic acid
CID 11723281
4-[4-(Cyclohexanecarbonyl)benzoyl]benzoic acid
CID 11724555
Benzoic acid, compd. with N-cyclohexylcyclohexanamine (1:1)
CID 168040
4-[(E)-[(3E)-3-[(4-carboxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]benzoic acid
CID 2416879

Frequently Asked Questions

What is the IUPAC name of benzoic acid;ethanamine;ethane;bis(1-phenylethanone)?
The IUPAC name of benzoic acid;ethanamine;ethane;bis(1-phenylethanone) (CID 161498622) is benzoic acid;ethanamine;ethane;bis(1-phenylethanone).
What is the SMILES notation for benzoic acid;ethanamine;ethane;bis(1-phenylethanone)?
The canonical SMILES for benzoic acid;ethanamine;ethane;bis(1-phenylethanone) is CC.CC.CC(=O)c1ccccc1.CC(=O)c1ccccc1.CCN.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;ethanamine;ethane;bis(1-phenylethanone)?
The InChIKey is WGNVXSILMUGCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O.C7H6O2.C2H7N.2C2H6/c2*1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6;1-2-3;2*1-2/h2*2-6H,1H3;1-5H,(H,8,9);2-3H2,1H3;2*1-2H3.
What are the key properties of benzoic acid;ethanamine;ethane;bis(1-phenylethanone)?
benzoic acid;ethanamine;ethane;bis(1-phenylethanone) has a molecular weight of 467.65 g/mol, XLogP of 7.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;ethanamine;ethane;bis(1-phenylethanone) is sourced from PubChem (CID 161498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).