(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid

C20H23IN2O2 — CID 102005475

IUPAC(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(Cc2ccc(N(C)C)cc2/C=C/C(=O)O)c(I)c1
InChIInChI=1S/C20H23IN2O2/c1-22(2)17-8-5-14(15(12-17)7-10-20(24)25)11-16-6-9-18(23(3)4)13-19(16)21/h5-10,12-13H,11H2,1-4H3,(H,24,25)/b10-7+
InChIKeyAFQMFOXNSVXWCS-JXMROGBWSA-N
MW450.32 g/mol
LogP4.11
Rot. Bonds6

About (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid

(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid (PubChem CID 102005475) has the molecular formula C20H23IN2O2 and a molecular weight of 450.32 g/mol. Its IUPAC name is (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid
PubChem CID102005475
Molecular FormulaC20H23IN2O2
Molecular Weight450.32 g/mol
Exact Mass450.08
IUPAC Name(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid
SMILESCN(C)c1ccc(Cc2ccc(N(C)C)cc2/C=C/C(=O)O)c(I)c1
InChIInChI=1S/C20H23IN2O2/c1-22(2)17-8-5-14(15(12-17)7-10-20(24)25)11-16-6-9-18(23(3)4)13-19(16)21/h5-10,12-13H,11H2,1-4H3,(H,24,25)/b10-7+
InChIKeyAFQMFOXNSVXWCS-JXMROGBWSA-N
XLogP4.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
CID 134617122
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
3-[2-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 76927557
(E)-3-[5-fluoro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 114230759
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
CID 171033491
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid (CID 102005475) is (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid is CN(C)c1ccc(Cc2ccc(N(C)C)cc2/C=C/C(=O)O)c(I)c1.
What is the InChIKey of (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is AFQMFOXNSVXWCS-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23IN2O2/c1-22(2)17-8-5-14(15(12-17)7-10-20(24)25)11-16-6-9-18(23(3)4)13-19(16)21/h5-10,12-13H,11H2,1-4H3,(H,24,25)/b10-7+.
What are the key properties of (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 450.32 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(dimethylamino)-2-[[4-(dimethylamino)-2-iodophenyl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 102005475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).