(E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine

C24H26FNO4 — CID 6448187

IUPAC(E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1C=C(c2ccccc2F)c2ccccc2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H22FN.C4H4O4/c1-22(2)12-11-15-13-16-7-3-4-8-17(16)19(14-15)18-9-5-6-10-20(18)21;5-3(6)1-2-4(7)8/h3-10,14-15H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySNEKSFOKAJRKPE-WLHGVMLRSA-N
MW411.47 g/mol
LogP4.09
Rot. Bonds6

About (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine (PubChem CID 6448187) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine
PubChem CID6448187
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name(E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCC1C=C(c2ccccc2F)c2ccccc2C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H22FN.C4H4O4/c1-22(2)12-11-15-13-16-7-3-4-8-17(16)19(14-15)18-9-5-6-10-20(18)21;5-3(6)1-2-4(7)8/h3-10,14-15H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySNEKSFOKAJRKPE-WLHGVMLRSA-N
XLogP4.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
4-Ppbp maleate
CID 11682970
AH-9700
CID 9842381
2-Naphthalenemethanamine, 1,2-dihydro-N,N-dimethyl-4-phenyl-, ethanedioate (1:1)
CID 3068597
1-(2-benzylphenyl)-N,N-dimethylmethanamine;(Z)-but-2-enedioic acid
CID 15945680
Oxalic acid--N,N-dimethyl-2-(4-phenyl-1,2-dihydronaphthalen-2-yl)ethan-1-amine (1/1)
CID 3068601
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
Dibenzo(b,e)selenepin-11-propylamine, 6,11-dihydro-N,N-dimethyl-, maleate (1:1)
CID 6433877
1-Naphthalenemethanamine, 1,2,3,4-tetrahydro-8-ethyl-N-(2-phenylethyl)-, (Z)-2-butenedioate
CID 6435686
Phenethylamine, N-(4-(p-fluorophenyl)-4-phenyl-3-butenyl)-N-methyl-, maleate (1:1)
CID 6444435
Phenethylamine, N-methyl-N-(2-methyl-3,3-diphenylallyl)-, maleate (1:1)
CID 6444457
Dibenz(c,f)azocine, 5,6,7,12-tetrahydro-6-methyl-, maleate (1:1)
CID 6444801

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine (CID 6448187) is (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine is CN(C)CCC1C=C(c2ccccc2F)c2ccccc2C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine?
The InChIKey is SNEKSFOKAJRKPE-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H22FN.C4H4O4/c1-22(2)12-11-15-13-16-7-3-4-8-17(16)19(14-15)18-9-5-6-10-20(18)21;5-3(6)1-2-4(7)8/h3-10,14-15H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine has a molecular weight of 411.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-(2-fluorophenyl)-1,2-dihydronaphthalen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 6448187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).