[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate

C27H17NO9 — CID 23856069

IUPAC[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2ccc3c(=O)c(Oc4ccc5c(C)cc(=O)oc5c4)coc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H17NO9/c1-14-10-25(29)37-23-12-16(6-8-18(14)23)35-24-13-34-22-11-17(7-9-20(22)26(24)30)36-27(31)19-4-3-5-21(15(19)2)28(32)33/h3-13H,1-2H3
InChIKeyYYPAQPIQYWMFTL-UHFFFAOYSA-N
MW499.43 g/mol
LogP5.44
Rot. Bonds5

About [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate

[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate (PubChem CID 23856069) has the molecular formula C27H17NO9 and a molecular weight of 499.43 g/mol. Its IUPAC name is [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
PubChem CID23856069
Molecular FormulaC27H17NO9
Molecular Weight499.43 g/mol
Exact Mass499.09
IUPAC Name[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2ccc3c(=O)c(Oc4ccc5c(C)cc(=O)oc5c4)coc3c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H17NO9/c1-14-10-25(29)37-23-12-16(6-8-18(14)23)35-24-13-34-22-11-17(7-9-20(22)26(24)30)36-27(31)19-4-3-5-21(15(19)2)28(32)33/h3-13H,1-2H3
InChIKeyYYPAQPIQYWMFTL-UHFFFAOYSA-N
XLogP5.44
TPSA139.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
(4-methyl-2-oxochromen-7-yl) 3-methyl-4-nitrobenzoate
CID 733897
3-(4-methyl-2-oxochromen-7-yl)oxy-7-prop-2-enoxychromen-4-one
CID 23988699
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 3,4-dimethoxybenzoate
CID 1182982
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
[4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 3-nitrobenzoate
CID 2015150

Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate (CID 23856069) is [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)Oc2ccc3c(=O)c(Oc4ccc5c(C)cc(=O)oc5c4)coc3c2)cccc1[N+](=O)[O-].
What is the InChIKey of [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
The InChIKey is YYPAQPIQYWMFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO9/c1-14-10-25(29)37-23-12-16(6-8-18(14)23)35-24-13-34-22-11-17(7-9-20(22)26(24)30)36-27(31)19-4-3-5-21(15(19)2)28(32)33/h3-13H,1-2H3.
What are the key properties of [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate?
[3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate has a molecular weight of 499.43 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-2-oxochromen-7-yl)oxy-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 23856069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).