4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one

C26H16N2O4 — CID 135818739

IUPAC4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
SMILESCOc1ccc(/N=N/c2c(O)oc3cc4cccc5c4c(c23)-c2ccccc2C5=O)cc1
InChIInChI=1S/C26H16N2O4/c1-31-16-11-9-15(10-12-16)27-28-24-23-20(32-26(24)30)13-14-5-4-8-19-21(14)22(23)17-6-2-3-7-18(17)25(19)29/h2-13,30H,1H3/b28-27+
InChIKeyLJCWKCQDYHMBDE-BYYHNAKLSA-N
MW420.42 g/mol
LogP6.93
Rot. Bonds3

About 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one

4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one (PubChem CID 135818739) has the molecular formula C26H16N2O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
PubChem CID135818739
Molecular FormulaC26H16N2O4
Molecular Weight420.42 g/mol
Exact Mass420.11
IUPAC Name4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
SMILESCOc1ccc(/N=N/c2c(O)oc3cc4cccc5c4c(c23)-c2ccccc2C5=O)cc1
InChIInChI=1S/C26H16N2O4/c1-31-16-11-9-15(10-12-16)27-28-24-23-20(32-26(24)30)13-14-5-4-8-19-21(14)22(23)17-6-2-3-7-18(17)25(19)29/h2-13,30H,1H3/b28-27+
InChIKeyLJCWKCQDYHMBDE-BYYHNAKLSA-N
XLogP6.93
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one with MolForge

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Related Compounds

4-[(4-hydroxy-13-oxo-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-3-yl)diazenyl]benzenesulfonic acid
CID 135818738
3-[(3,5-dinitrophenyl)diazenyl]-4-hydroxy-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one
CID 135818740
2-chloro-1-hydroxybenzo[b]phenalen-7-one
CID 139691775
4-[(9,10-dioxoanthracen-1-yl)diazenyl]-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
CID 136912096
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
(4-methoxyphenyl)-naphthalen-2-yldiazene
CID 572318
5-hydroxy-4-[(4-methoxyphenyl)diazenyl]-1,2-dihydropyrazol-3-one
CID 135709862
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
7-hydroxy-3-[(4-methoxyphenyl)diazenyl]-4-methylchromen-2-one
CID 135456776
1,2-dichlorobenzo[b]phenalen-7-one
CID 20841807
5,6-dihydroxybenzo[a]phenalen-7-one
CID 90474033
5-methoxybenzo[b]fluoren-11-one
CID 10753817

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
The IUPAC name of 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one (CID 135818739) is 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one.
What is the SMILES notation for 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
The canonical SMILES for 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one is COc1ccc(/N=N/c2c(O)oc3cc4cccc5c4c(c23)-c2ccccc2C5=O)cc1.
What is the InChIKey of 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
The InChIKey is LJCWKCQDYHMBDE-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H16N2O4/c1-31-16-11-9-15(10-12-16)27-28-24-23-20(32-26(24)30)13-14-5-4-8-19-21(14)22(23)17-6-2-3-7-18(17)25(19)29/h2-13,30H,1H3/b28-27+.
What are the key properties of 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one?
4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one has a molecular weight of 420.42 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-5-oxapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),3,7,9,11,14,16,18-nonaen-13-one is sourced from PubChem (CID 135818739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).