(E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide

C12H12F2INO3 — CID 67033346

IUPAC(E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide
SMILESCCO/C=C/C(=O)Nc1ccc(I)c(OC(F)F)c1
InChIInChI=1S/C12H12F2INO3/c1-2-18-6-5-11(17)16-8-3-4-9(15)10(7-8)19-12(13)14/h3-7,12H,2H2,1H3,(H,16,17)/b6-5+
InChIKeyDQQYEZBONFJTDW-AATRIKPKSA-N
MW383.13 g/mol
LogP3.38
Rot. Bonds6

About (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide

(E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide (PubChem CID 67033346) has the molecular formula C12H12F2INO3 and a molecular weight of 383.13 g/mol. Its IUPAC name is (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide
PubChem CID67033346
Molecular FormulaC12H12F2INO3
Molecular Weight383.13 g/mol
Exact Mass382.98
IUPAC Name(E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide
SMILESCCO/C=C/C(=O)Nc1ccc(I)c(OC(F)F)c1
InChIInChI=1S/C12H12F2INO3/c1-2-18-6-5-11(17)16-8-3-4-9(15)10(7-8)19-12(13)14/h3-7,12H,2H2,1H3,(H,16,17)/b6-5+
InChIKeyDQQYEZBONFJTDW-AATRIKPKSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.13
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)-4-iodophenyl]propan-1-one
CID 134622430
N-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 139018845
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550051
4-amino-N-[3-(difluoromethoxy)-4-methylphenyl]butanamide
CID 119325432
2-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]acetamide
CID 43712827
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
CID 46693005
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
4-amino-N-[3-(difluoromethoxy)-4-methoxyphenyl]butanamide
CID 43712833
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide?
The IUPAC name of (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide (CID 67033346) is (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide?
The canonical SMILES for (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide is CCO/C=C/C(=O)Nc1ccc(I)c(OC(F)F)c1.
What is the InChIKey of (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide?
The InChIKey is DQQYEZBONFJTDW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12F2INO3/c1-2-18-6-5-11(17)16-8-3-4-9(15)10(7-8)19-12(13)14/h3-7,12H,2H2,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide?
(E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide has a molecular weight of 383.13 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(difluoromethoxy)-4-iodophenyl]-3-ethoxyprop-2-enamide is sourced from PubChem (CID 67033346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).