4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide

C42H42N2O9 — CID 141487161

IUPAC4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide
SMILESO=C(NCCCCCCCCCCCCN1C(=O)C=CC1=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C42H42N2O9/c45-33-23-24-34(46)44(33)26-14-8-6-4-2-1-3-5-7-13-25-43-40(49)28-21-19-27(20-22-28)35(36-38(47)29-15-9-11-17-31(29)52-41(36)50)37-39(48)30-16-10-12-18-32(30)53-42(37)51/h9-12,15-24,35,47-48H,1-8,13-14,25-26H2,(H,43,49)
InChIKeyFDJIHGOMKKSKMO-UHFFFAOYSA-N
MW718.80 g/mol
LogP7.05
Rot. Bonds17

About 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide

4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide (PubChem CID 141487161) has the molecular formula C42H42N2O9 and a molecular weight of 718.80 g/mol. Its IUPAC name is 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide.

Molecular Properties

Compound Name4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide
PubChem CID141487161
Molecular FormulaC42H42N2O9
Molecular Weight718.80 g/mol
Exact Mass718.29
IUPAC Name4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide
SMILESO=C(NCCCCCCCCCCCCN1C(=O)C=CC1=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C42H42N2O9/c45-33-23-24-34(46)44(33)26-14-8-6-4-2-1-3-5-7-13-25-43-40(49)28-21-19-27(20-22-28)35(36-38(47)29-15-9-11-17-31(29)52-41(36)50)37-39(48)30-16-10-12-18-32(30)53-42(37)51/h9-12,15-24,35,47-48H,1-8,13-14,25-26H2,(H,43,49)
InChIKeyFDJIHGOMKKSKMO-UHFFFAOYSA-N
XLogP7.05
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide?
The IUPAC name of 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide (CID 141487161) is 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide.
What is the SMILES notation for 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide?
The canonical SMILES for 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide is O=C(NCCCCCCCCCCCCN1C(=O)C=CC1=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide?
The InChIKey is FDJIHGOMKKSKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O9/c45-33-23-24-34(46)44(33)26-14-8-6-4-2-1-3-5-7-13-25-43-40(49)28-21-19-27(20-22-28)35(36-38(47)29-15-9-11-17-31(29)52-41(36)50)37-39(48)30-16-10-12-18-32(30)53-42(37)51/h9-12,15-24,35,47-48H,1-8,13-14,25-26H2,(H,43,49).
What are the key properties of 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide?
4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide has a molecular weight of 718.80 g/mol, XLogP of 7.05, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide is sourced from PubChem (CID 141487161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).