7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione

C26H18BrN3O6 — CID 22695851

IUPAC7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)nc3oc4ccc(Br)cc4c(=O)c3c2=O)cc1
InChIInChI=1S/C26H18BrN3O6/c1-35-19-9-2-15(3-10-19)12-13-29-24(16-4-7-18(8-5-16)30(33)34)28-25-22(26(29)32)23(31)20-14-17(27)6-11-21(20)36-25/h2-11,14H,12-13H2,1H3
InChIKeyAQBJAWWDXNNNPP-UHFFFAOYSA-N
MW548.35 g/mol
LogP5.09
Rot. Bonds6

About 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione

7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 22695851) has the molecular formula C26H18BrN3O6 and a molecular weight of 548.35 g/mol. Its IUPAC name is 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID22695851
Molecular FormulaC26H18BrN3O6
Molecular Weight548.35 g/mol
Exact Mass547.04
IUPAC Name7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)nc3oc4ccc(Br)cc4c(=O)c3c2=O)cc1
InChIInChI=1S/C26H18BrN3O6/c1-35-19-9-2-15(3-10-19)12-13-29-24(16-4-7-18(8-5-16)30(33)34)28-25-22(26(29)32)23(31)20-14-17(27)6-11-21(20)36-25/h2-11,14H,12-13H2,1H3
InChIKeyAQBJAWWDXNNNPP-UHFFFAOYSA-N
XLogP5.09
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.35
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione (CID 22695851) is 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione is COc1ccc(CCn2c(-c3ccc([N+](=O)[O-])cc3)nc3oc4ccc(Br)cc4c(=O)c3c2=O)cc1.
What is the InChIKey of 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is AQBJAWWDXNNNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O6/c1-35-19-9-2-15(3-10-19)12-13-29-24(16-4-7-18(8-5-16)30(33)34)28-25-22(26(29)32)23(31)20-14-17(27)6-11-21(20)36-25/h2-11,14H,12-13H2,1H3.
What are the key properties of 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione?
7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 548.35 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 22695851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).