3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one

C29H16N2O6 — CID 56945224

IUPAC3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one
SMILESO=C(c1ccc2c(c1)c(-c1ccc([N+](=O)[O-])cc1)nc1oc3ccccc3c(=O)c12)c1ccccc1O
InChIInChI=1S/C29H16N2O6/c32-23-7-3-1-5-20(23)27(33)17-11-14-19-22(15-17)26(16-9-12-18(13-10-16)31(35)36)30-29-25(19)28(34)21-6-2-4-8-24(21)37-29/h1-15,32H
InChIKeyFKIUPSGAJAHSJU-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.01
Rot. Bonds4

About 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one

3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one (PubChem CID 56945224) has the molecular formula C29H16N2O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one.

Molecular Properties

Compound Name3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one
PubChem CID56945224
Molecular FormulaC29H16N2O6
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one
SMILESO=C(c1ccc2c(c1)c(-c1ccc([N+](=O)[O-])cc1)nc1oc3ccccc3c(=O)c12)c1ccccc1O
InChIInChI=1S/C29H16N2O6/c32-23-7-3-1-5-20(23)27(33)17-11-14-19-22(15-17)26(16-9-12-18(13-10-16)31(35)36)30-29-25(19)28(34)21-6-2-4-8-24(21)37-29/h1-15,32H
InChIKeyFKIUPSGAJAHSJU-UHFFFAOYSA-N
XLogP6.01
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(6-dibenzofuran-3-ylpyren-1-yl)-(2-hydroxyphenyl)methanone
CID 138605745
3-(dibenzofuran-3-ylamino)-1-(4-nitrophenyl)propan-1-one
CID 2942000
2-(2-hydroxybenzoyl)-4-(3-methoxyphenyl)xanthen-9-one
CID 153408199
2-(4-nitrophenyl)chromen-4-one
CID 622510
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
3-(4-nitrophenyl)-1,4-benzoxazin-2-one
CID 139215522
[3-(4-nitrophenyl)naphthalen-1-yl]-phenylmethanone
CID 102418781
3-(4-nitrobenzoyl)-2-(4-nitrophenyl)-7-(1,2,4-triazol-1-yl)chromen-4-one
CID 134811943
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
3-nitroxanthene-9-thione
CID 12998438
2-(4-tert-butylphenyl)-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
CID 7996574

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one?
The IUPAC name of 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one (CID 56945224) is 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one.
What is the SMILES notation for 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one?
The canonical SMILES for 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one is O=C(c1ccc2c(c1)c(-c1ccc([N+](=O)[O-])cc1)nc1oc3ccccc3c(=O)c12)c1ccccc1O.
What is the InChIKey of 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one?
The InChIKey is FKIUPSGAJAHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O6/c32-23-7-3-1-5-20(23)27(33)17-11-14-19-22(15-17)26(16-9-12-18(13-10-16)31(35)36)30-29-25(19)28(34)21-6-2-4-8-24(21)37-29/h1-15,32H.
What are the key properties of 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one?
3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one has a molecular weight of 488.46 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybenzoyl)-5-(4-nitrophenyl)chromeno[2,3-c]isoquinolin-12-one is sourced from PubChem (CID 56945224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).