(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone

C25H31NO5 — CID 19883668

IUPAC(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
SMILESCN(C)CCCCCCc1ccc(C(=O)c2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H27NO.C4H4O4/c1-22(2)17-9-4-3-6-10-18-13-15-20(16-14-18)21(23)19-11-7-5-8-12-19;5-3(6)1-2-4(7)8/h5,7-8,11-16H,3-4,6,9-10,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDIPDAOQCXFRJEQ-WLHGVMLRSA-N
MW425.53 g/mol
LogP4.29
Rot. Bonds11

About (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone

(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone (PubChem CID 19883668) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
PubChem CID19883668
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
SMILESCN(C)CCCCCCc1ccc(C(=O)c2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H27NO.C4H4O4/c1-22(2)17-9-4-3-6-10-18-13-15-20(16-14-18)21(23)19-11-7-5-8-12-19;5-3(6)1-2-4(7)8/h5,7-8,11-16H,3-4,6,9-10,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDIPDAOQCXFRJEQ-WLHGVMLRSA-N
XLogP4.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
[4-[7-(dimethylamino)heptyl]phenyl]-(4-fluorophenyl)methanone
CID 19883676
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
N,N-dimethyl-18-phenyloctadecan-1-amine;hydrochloride
CID 173450545
N,N-dimethyl-9-phenylnonan-1-amine;hydrochloride
CID 173027256
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
1-[4-[3-(dimethylamino)propyl]phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 54292317
(Z)-4-oxo-4-(4-tetradecylphenyl)but-2-enoic acid
CID 10738059
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
N,N-dimethylhexan-1-amine;1,2-diphenylethane-1,2-dione
CID 69012000
4-(4-benzoylphenyl)-1-phenylbutan-1-one
CID 15737707

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone?
The IUPAC name of (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone (CID 19883668) is (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone?
The canonical SMILES for (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone is CN(C)CCCCCCc1ccc(C(=O)c2ccccc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone?
The InChIKey is DIPDAOQCXFRJEQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H27NO.C4H4O4/c1-22(2)17-9-4-3-6-10-18-13-15-20(16-14-18)21(23)19-11-7-5-8-12-19;5-3(6)1-2-4(7)8/h5,7-8,11-16H,3-4,6,9-10,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone?
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone has a molecular weight of 425.53 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone is sourced from PubChem (CID 19883668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).