(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid

C15H16I3NO3 — CID 6436657

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IUPAC(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I
InChIInChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+
InChIKeyCWRBDUIQDIHWJZ-SOFGYWHQSA-N
MW639.01 g/mol
LogP5.12
Rot. Bonds6

About (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid

(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid (PubChem CID 6436657) has the molecular formula C15H16I3NO3 and a molecular weight of 639.01 g/mol. Its IUPAC name is (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
PubChem CID6436657
Molecular FormulaC15H16I3NO3
Molecular Weight639.01 g/mol
Exact Mass638.83
IUPAC Name(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I
InChIInChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+
InChIKeyCWRBDUIQDIHWJZ-SOFGYWHQSA-N
XLogP5.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.01
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tyropanic Acid
CID 5611
4-Acetamidocinnamic acid
CID 5357155
4-Oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 676337
(2E)-4-((4-Methylphenyl)amino)-4-oxo-2-butenoic acid
CID 707107
(2Z)-4-oxo-4-{[3-(trifluoromethyl)phenyl]amino}but-2-enoic acid
CID 1551725
(2Z)-4-((4-Methylphenyl)amino)-4-oxo-2-butenoic acid
CID 5356452
Benzoic acid, 3-butyramido-2,4,6-triiodo-
CID 23572
Hydrocinnamic acid, 3-acetamido-alpha-ethyl-2,4,6-triiodo-
CID 40001
Benzoic acid, 3-propionamido-2,4,6-triiodo-
CID 53468
Benzoic acid, 3-hexanamido-2,4,6-triiodo-
CID 55477
Cinamiodyl
CID 6438254
Sodium 3-butyramido-alpha-ethyl-2,4,6-triiodocinnamate
CID 23665574

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid (CID 6436657) is (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid is CCCC(=O)Nc1c(I)cc(I)c(/C=C(\CC)C(=O)O)c1I.
What is the InChIKey of (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid?
The InChIKey is CWRBDUIQDIHWJZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+.
What are the key properties of (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid?
(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid has a molecular weight of 639.01 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid is sourced from PubChem (CID 6436657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).