(2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid

C41H29NO6 — CID 144919351

About (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid

(2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid (PubChem CID 144919351) has the molecular formula C41H29NO6 and a molecular weight of 631.68 g/mol. Its IUPAC name is (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid
• PubChem CID: 144919351
• Molecular Formula: C41H29NO6
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.20
• IUPAC Name: (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid
• SMILES: C=C(/C(O)=C(/O)C(=O)O)N(c1ccc2ccc3c(CO)ccc4ccc1c2c43)c1cccc2c1oc1c(-c3ccccc3C)cccc12
• InChI: InChI=1S/C41H29NO6/c1-22-7-3-4-8-27(22)29-9-5-10-30-31-11-6-12-34(40(31)48-39(29)30)42(23(2)37(44)38(45)41(46)47)33-20-17-25-15-18-28-26(21-43)14-13-24-16-19-32(33)36(25)35(24)28/h3-20,43-45H,2,21H2,1H3,(H,46,47)/b38-37-
• InChIKey: KVXPYEZNWLDDRJ-DTTHWBISSA-N
• XLogP: 10.02
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid?

The IUPAC name of (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid (CID 144919351) is (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid.

What is the SMILES notation for (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid?

The canonical SMILES for (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid is C=C(/C(O)=C(/O)C(=O)O)N(c1ccc2ccc3c(CO)ccc4ccc1c2c43)c1cccc2c1oc1c(-c3ccccc3C)cccc12.

What is the InChIKey of (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid?

The InChIKey is KVXPYEZNWLDDRJ-DTTHWBISSA-N. The full InChI is InChI=1S/C41H29NO6/c1-22-7-3-4-8-27(22)29-9-5-10-30-31-11-6-12-34(40(31)48-39(29)30)42(23(2)37(44)38(45)41(46)47)33-20-17-25-15-18-28-26(21-43)14-13-24-16-19-32(33)36(25)35(24)28/h3-20,43-45H,2,21H2,1H3,(H,46,47)/b38-37-.

What are the key properties of (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid?

(2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid has a molecular weight of 631.68 g/mol, XLogP of 10.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2,3-dihydroxy-4-[[6-(hydroxymethyl)pyren-1-yl]-[6-(2-methylphenyl)dibenzofuran-4-yl]amino]penta-2,4-dienoic acid is sourced from PubChem (CID 144919351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).