2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid

C15H16INO4 — CID 78909445

IUPAC2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid
SMILESC=CCN(CC=C)C(=O)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C15H16INO4/c1-3-7-17(8-4-2)14(18)10-21-13-6-5-11(16)9-12(13)15(19)20/h3-6,9H,1-2,7-8,10H2,(H,19,20)
InChIKeyOVBKBYMSZVYNDD-UHFFFAOYSA-N
MW401.20 g/mol
LogP2.57
Rot. Bonds8

About 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid

2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid (PubChem CID 78909445) has the molecular formula C15H16INO4 and a molecular weight of 401.20 g/mol. Its IUPAC name is 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid
PubChem CID78909445
Molecular FormulaC15H16INO4
Molecular Weight401.20 g/mol
Exact Mass401.01
IUPAC Name2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid
SMILESC=CCN(CC=C)C(=O)COc1ccc(I)cc1C(=O)O
InChIInChI=1S/C15H16INO4/c1-3-7-17(8-4-2)14(18)10-21-13-6-5-11(16)9-12(13)15(19)20/h3-6,9H,1-2,7-8,10H2,(H,19,20)
InChIKeyOVBKBYMSZVYNDD-UHFFFAOYSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid (CID 78909445) is 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid is C=CCN(CC=C)C(=O)COc1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid?
The InChIKey is OVBKBYMSZVYNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO4/c1-3-7-17(8-4-2)14(18)10-21-13-6-5-11(16)9-12(13)15(19)20/h3-6,9H,1-2,7-8,10H2,(H,19,20).
What are the key properties of 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid?
2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid has a molecular weight of 401.20 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]-5-iodobenzoic acid is sourced from PubChem (CID 78909445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).