N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide

C27H18N2O6 — CID 145129335

IUPACN-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide
SMILESCc1ccc2c3c(ccc(C(=O)N(C=O)c4ccc(O)cc4)c13)C(=O)N(c1ccc(O)cc1)C2=O
InChIInChI=1S/C27H18N2O6/c1-15-2-11-21-24-22(27(35)29(26(21)34)17-5-9-19(32)10-6-17)13-12-20(23(15)24)25(33)28(14-30)16-3-7-18(31)8-4-16/h2-14,31-32H,1H3
InChIKeyNQWQERXHVHSOFJ-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.16
Rot. Bonds4

About N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide

N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide (PubChem CID 145129335) has the molecular formula C27H18N2O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide
PubChem CID145129335
Molecular FormulaC27H18N2O6
Molecular Weight466.45 g/mol
Exact Mass466.12
IUPAC NameN-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide
SMILESCc1ccc2c3c(ccc(C(=O)N(C=O)c4ccc(O)cc4)c13)C(=O)N(c1ccc(O)cc1)C2=O
InChIInChI=1S/C27H18N2O6/c1-15-2-11-21-24-22(27(35)29(26(21)34)17-5-9-19(32)10-6-17)13-12-20(23(15)24)25(33)28(14-30)16-3-7-18(31)8-4-16/h2-14,31-32H,1H3
InChIKeyNQWQERXHVHSOFJ-UHFFFAOYSA-N
XLogP4.16
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide?
The IUPAC name of N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide (CID 145129335) is N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide.
What is the SMILES notation for N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide?
The canonical SMILES for N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide is Cc1ccc2c3c(ccc(C(=O)N(C=O)c4ccc(O)cc4)c13)C(=O)N(c1ccc(O)cc1)C2=O.
What is the InChIKey of N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide?
The InChIKey is NQWQERXHVHSOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O6/c1-15-2-11-21-24-22(27(35)29(26(21)34)17-5-9-19(32)10-6-17)13-12-20(23(15)24)25(33)28(14-30)16-3-7-18(31)8-4-16/h2-14,31-32H,1H3.
What are the key properties of N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide?
N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-N,2-bis(4-hydroxyphenyl)-7-methyl-1,3-dioxobenzo[de]isoquinoline-6-carboxamide is sourced from PubChem (CID 145129335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).