5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide

C19H17BrF2N2O4 — CID 143008383

IUPAC5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide
SMILESC/C(=C/C(OCc1ccc(F)cc1F)=C(\C)Br)N(C=O)c1ccc(C(N)=O)o1
InChIInChI=1S/C19H17BrF2N2O4/c1-11(24(10-25)18-6-5-16(28-18)19(23)26)7-17(12(2)20)27-9-13-3-4-14(21)8-15(13)22/h3-8,10H,9H2,1-2H3,(H2,23,26)/b11-7-,17-12-
InChIKeySLOQJLGJXNGYMN-HZYODZECSA-N
MW455.26 g/mol
LogP4.37
Rot. Bonds8

About 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide

5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide (PubChem CID 143008383) has the molecular formula C19H17BrF2N2O4 and a molecular weight of 455.26 g/mol. Its IUPAC name is 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide
PubChem CID143008383
Molecular FormulaC19H17BrF2N2O4
Molecular Weight455.26 g/mol
Exact Mass454.03
IUPAC Name5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide
SMILESC/C(=C/C(OCc1ccc(F)cc1F)=C(\C)Br)N(C=O)c1ccc(C(N)=O)o1
InChIInChI=1S/C19H17BrF2N2O4/c1-11(24(10-25)18-6-5-16(28-18)19(23)26)7-17(12(2)20)27-9-13-3-4-14(21)8-15(13)22/h3-8,10H,9H2,1-2H3,(H2,23,26)/b11-7-,17-12-
InChIKeySLOQJLGJXNGYMN-HZYODZECSA-N
XLogP4.37
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide?
The IUPAC name of 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide (CID 143008383) is 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide.
What is the SMILES notation for 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide?
The canonical SMILES for 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide is C/C(=C/C(OCc1ccc(F)cc1F)=C(\C)Br)N(C=O)c1ccc(C(N)=O)o1.
What is the InChIKey of 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide?
The InChIKey is SLOQJLGJXNGYMN-HZYODZECSA-N. The full InChI is InChI=1S/C19H17BrF2N2O4/c1-11(24(10-25)18-6-5-16(28-18)19(23)26)7-17(12(2)20)27-9-13-3-4-14(21)8-15(13)22/h3-8,10H,9H2,1-2H3,(H2,23,26)/b11-7-,17-12-.
What are the key properties of 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide?
5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide has a molecular weight of 455.26 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2Z,4Z)-5-bromo-4-[(2,4-difluorophenyl)methoxy]hexa-2,4-dien-2-yl]-formylamino]furan-2-carboxamide is sourced from PubChem (CID 143008383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).