(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate

C24H18N2O5 — CID 101178853

IUPAC(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
SMILESCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)cc1
InChIInChI=1S/C24H18N2O5/c1-15-13-23(27)31-22-14-20(11-12-21(15)22)30-24(28)16-3-5-17(6-4-16)25-26-18-7-9-19(29-2)10-8-18/h3-14H,1-2H3/b26-25+
InChIKeyTWTXQLVPYBCBKK-OCEACIFDSA-N
MW414.42 g/mol
LogP5.74
Rot. Bonds5

About (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate

(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate (PubChem CID 101178853) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
PubChem CID101178853
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
SMILESCOc1ccc(/N=N/c2ccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)cc1
InChIInChI=1S/C24H18N2O5/c1-15-13-23(27)31-22-14-20(11-12-21(15)22)30-24(28)16-3-5-17(6-4-16)25-26-18-7-9-19(29-2)10-8-18/h3-14H,1-2H3/b26-25+
InChIKeyTWTXQLVPYBCBKK-OCEACIFDSA-N
XLogP5.74
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate with MolForge

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(4-methyl-2-oxochromen-7-yl) 4-cyanobenzoate
CID 2683918
7-[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxy-4-methylchromen-2-one
CID 7967902
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate
CID 95397661
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425
4-O-methyl 2-O-(4-methyl-2-oxochromen-7-yl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9292874
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate (CID 101178853) is (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate is COc1ccc(/N=N/c2ccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)cc2)cc1.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate?
The InChIKey is TWTXQLVPYBCBKK-OCEACIFDSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-15-13-23(27)31-22-14-20(11-12-21(15)22)30-24(28)16-3-5-17(6-4-16)25-26-18-7-9-19(29-2)10-8-18/h3-14H,1-2H3/b26-25+.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate?
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 101178853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).