acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone

C40H40N2O5 — CID 162243363

IUPACacetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone
SMILESC/C(=N\C(c1ccccc1)c1ccccc1)c1ccco1.CC(=O)O.CC(=O)c1ccco1.NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17NO.C13H13N.C6H6O2.C2H4O2/c1-15(18-13-8-14-21-18)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5(7)6-3-2-4-8-6;1-2(3)4/h2-14,19H,1H3;1-10,13H,14H2;2-4H,1H3;1H3,(H,3,4)/b20-15+;;;
InChIKeyOPEZFXDDJDMFGQ-MTAZSJOISA-N
MW628.77 g/mol
LogP9.19
Rot. Bonds7

About acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone

acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone (PubChem CID 162243363) has the molecular formula C40H40N2O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone.

Molecular Properties

Compound Nameacetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone
PubChem CID162243363
Molecular FormulaC40H40N2O5
Molecular Weight628.77 g/mol
Exact Mass628.29
IUPAC Nameacetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone
SMILESC/C(=N\C(c1ccccc1)c1ccccc1)c1ccco1.CC(=O)O.CC(=O)c1ccco1.NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17NO.C13H13N.C6H6O2.C2H4O2/c1-15(18-13-8-14-21-18)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5(7)6-3-2-4-8-6;1-2(3)4/h2-14,19H,1H3;1-10,13H,14H2;2-4H,1H3;1H3,(H,3,4)/b20-15+;;;
InChIKeyOPEZFXDDJDMFGQ-MTAZSJOISA-N
XLogP9.19
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone with MolForge

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Related Compounds

N-[(E)-1-(furan-2-yl)ethylideneamino]-2-phenylacetamide
CID 5335640
acetamide;benzamide;diphenylmethanamine;furan-2-ylmethanamine;methane
CID 162025867
2-[1-(furan-2-yl)ethylideneamino]acetic acid
CID 10813658
furan-2-carboxylic acid;methanamine
CID 82372767
[(Z)-1-(furan-2-yl)ethylideneamino]urea
CID 5354823
N-[(E)-1-(furan-2-yl)ethylideneamino]benzamide
CID 5396908
N-benzhydryl-N-methylfuran-2-carboxamide
CID 2510238
N-[(E)-1-(furan-2-yl)ethylideneamino]furan-2-carboxamide
CID 5339845
furan-2-carboxylic acid;methanol
CID 70611195
N-[(Z)-1-(furan-2-yl)ethylideneamino]-3-phenylpropanamide
CID 6339329
N-[(1R)-1-phenylbutyl]furan-2-carboxamide
CID 29086850
(3S)-3-(furan-2-carbonylamino)-3-phenylpropanoate
CID 6942649

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone?
The IUPAC name of acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone (CID 162243363) is acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone.
What is the SMILES notation for acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone?
The canonical SMILES for acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone is C/C(=N\C(c1ccccc1)c1ccccc1)c1ccco1.CC(=O)O.CC(=O)c1ccco1.NC(c1ccccc1)c1ccccc1.
What is the InChIKey of acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone?
The InChIKey is OPEZFXDDJDMFGQ-MTAZSJOISA-N. The full InChI is InChI=1S/C19H17NO.C13H13N.C6H6O2.C2H4O2/c1-15(18-13-8-14-21-18)20-19(16-9-4-2-5-10-16)17-11-6-3-7-12-17;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-5(7)6-3-2-4-8-6;1-2(3)4/h2-14,19H,1H3;1-10,13H,14H2;2-4H,1H3;1H3,(H,3,4)/b20-15+;;;.
What are the key properties of acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone?
acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone has a molecular weight of 628.77 g/mol, XLogP of 9.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-benzhydryl-1-(furan-2-yl)ethanimine;diphenylmethanamine;1-(furan-2-yl)ethanone is sourced from PubChem (CID 162243363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).