[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate

C19H18N2O7S — CID 53387666

IUPAC[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate
SMILESCOc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1
InChIInChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/b18-10-,19-11-
InChIKeyRENNWVCPMZUVQU-BJPQZVBLSA-N
MW418.43 g/mol
LogP1.75
Rot. Bonds10

About [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate

[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate (PubChem CID 53387666) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate
PubChem CID53387666
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate
SMILESCOc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1
InChIInChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/b18-10-,19-11-
InChIKeyRENNWVCPMZUVQU-BJPQZVBLSA-N
XLogP1.75
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate?
The IUPAC name of [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate (CID 53387666) is [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate?
The canonical SMILES for [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate is COc1ccc(/C=C(NC=O)/C(=C/c2ccc(OS(=O)(=O)O)cc2)NC=O)cc1.
What is the InChIKey of [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate?
The InChIKey is RENNWVCPMZUVQU-BJPQZVBLSA-N. The full InChI is InChI=1S/C19H18N2O7S/c1-27-16-6-2-14(3-7-16)10-18(20-12-22)19(21-13-23)11-15-4-8-17(9-5-15)28-29(24,25)26/h2-13H,1H3,(H,20,22)(H,21,23)(H,24,25,26)/b18-10-,19-11-.
What are the key properties of [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate?
[4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate has a molecular weight of 418.43 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1Z,3Z)-2,3-diformamido-4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 53387666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).