N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C31H18N4O8 — CID 102320112

IUPACN-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESCc1ccc(/N=N/c2ccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2NC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C31H18N4O8/c1-15-2-6-18(7-3-15)34-35-24-11-8-19(32-26(36)16-4-9-20-22(12-16)30(40)42-28(20)38)14-25(24)33-27(37)17-5-10-21-23(13-17)31(41)43-29(21)39/h2-14H,1H3,(H,32,36)(H,33,37)/b35-34+
InChIKeyKQYXGZMBFOOGEK-XAHDOWKMSA-N
MW574.51 g/mol
LogP5.54
Rot. Bonds6

About N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 102320112) has the molecular formula C31H18N4O8 and a molecular weight of 574.51 g/mol. Its IUPAC name is N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID102320112
Molecular FormulaC31H18N4O8
Molecular Weight574.51 g/mol
Exact Mass574.11
IUPAC NameN-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESCc1ccc(/N=N/c2ccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2NC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C31H18N4O8/c1-15-2-6-18(7-3-15)34-35-24-11-8-19(32-26(36)16-4-9-20-22(12-16)30(40)42-28(20)38)14-25(24)33-27(37)17-5-10-21-23(13-17)31(41)43-29(21)39/h2-14H,1H3,(H,32,36)(H,33,37)/b35-34+
InChIKeyKQYXGZMBFOOGEK-XAHDOWKMSA-N
XLogP5.54
TPSA169.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-[(3-methylbenzoyl)amino]-4-phenyldiazenylphenyl]benzamide
CID 4250070
4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-phenyldiazenylphenyl]benzamide
CID 4259733
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 72713554
N-[4-[[4-[(1,3-dioxoisoindole-5-carbonyl)amino]phenyl]diazenyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 164728727
N-[4-[4-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-2,5-difluorophenyl]-2,5-difluorophenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 166171291
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-4-[4-[[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]phenoxy]benzamide
CID 2852723
3-bromo-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]benzamide
CID 7927272
2-bromo-N-[3-[(2-bromobenzoyl)amino]-4-phenyldiazenylphenyl]benzamide
CID 3642148
3,4-dimethyl-N-(4-phenyldiazenylphenyl)benzamide
CID 3466026
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789
N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]-3-nitrobenzamide
CID 7927265

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 102320112) is N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is Cc1ccc(/N=N/c2ccc(NC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2NC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is KQYXGZMBFOOGEK-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H18N4O8/c1-15-2-6-18(7-3-15)34-35-24-11-8-19(32-26(36)16-4-9-20-22(12-16)30(40)42-28(20)38)14-25(24)33-27(37)17-5-10-21-23(13-17)31(41)43-29(21)39/h2-14H,1H3,(H,32,36)(H,33,37)/b35-34+.
What are the key properties of N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 574.51 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 102320112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).