[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

C19H14INO5 — CID 2353597

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H14INO5/c1-11-8-13(20)6-7-15(11)21-17(22)10-25-18(23)14-9-12-4-2-3-5-16(12)26-19(14)24/h2-9H,10H2,1H3,(H,21,22)
InChIKeyJYWXNJPWEPJFCT-UHFFFAOYSA-N
MW463.23 g/mol
LogP3.50
Rot. Bonds4

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 2353597) has the molecular formula C19H14INO5 and a molecular weight of 463.23 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID2353597
Molecular FormulaC19H14INO5
Molecular Weight463.23 g/mol
Exact Mass462.99
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H14INO5/c1-11-8-13(20)6-7-15(11)21-17(22)10-25-18(23)14-9-12-4-2-3-5-16(12)26-19(14)24/h2-9H,10H2,1H3,(H,21,22)
InChIKeyJYWXNJPWEPJFCT-UHFFFAOYSA-N
XLogP3.50
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.23
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-(2-benzoylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2365630
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-(4-bromoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3978128
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785481
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290384
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2476379
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-oxochromene-3-carboxylate
CID 7785472
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290334

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 2353597) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is Cc1cc(I)ccc1NC(=O)COC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is JYWXNJPWEPJFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14INO5/c1-11-8-13(20)6-7-15(11)21-17(22)10-25-18(23)14-9-12-4-2-3-5-16(12)26-19(14)24/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 463.23 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2353597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).