N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide

C18H16N2O6 — CID 162957820

IUPACN-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide
SMILESO=CNC(=Cc1ccc(O)c(O)c1)C(=Cc1ccc(O)c(O)c1)NC=O
InChIInChI=1S/C18H16N2O6/c21-9-19-13(5-11-1-3-15(23)17(25)7-11)14(20-10-22)6-12-2-4-16(24)18(26)8-12/h1-10,23-26H,(H,19,21)(H,20,22)
InChIKeyKPWLCIMXGXBDGX-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.38
Rot. Bonds7

About N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide

N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide (PubChem CID 162957820) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide.

Molecular Properties

Compound NameN-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide
PubChem CID162957820
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC NameN-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide
SMILESO=CNC(=Cc1ccc(O)c(O)c1)C(=Cc1ccc(O)c(O)c1)NC=O
InChIInChI=1S/C18H16N2O6/c21-9-19-13(5-11-1-3-15(23)17(25)7-11)14(20-10-22)6-12-2-4-16(24)18(26)8-12/h1-10,23-26H,(H,19,21)(H,20,22)
InChIKeyKPWLCIMXGXBDGX-UHFFFAOYSA-N
XLogP1.38
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide?
The IUPAC name of N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide (CID 162957820) is N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide.
What is the SMILES notation for N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide?
The canonical SMILES for N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide is O=CNC(=Cc1ccc(O)c(O)c1)C(=Cc1ccc(O)c(O)c1)NC=O.
What is the InChIKey of N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide?
The InChIKey is KPWLCIMXGXBDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-9-19-13(5-11-1-3-15(23)17(25)7-11)14(20-10-22)6-12-2-4-16(24)18(26)8-12/h1-10,23-26H,(H,19,21)(H,20,22).
What are the key properties of N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide?
N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide has a molecular weight of 356.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-bis(3,4-dihydroxyphenyl)-3-formamidobuta-1,3-dien-2-yl]formamide is sourced from PubChem (CID 162957820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).