2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one

C23H20N2O5 — CID 11840061

IUPAC2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one
SMILESCc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CCC3)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O5/c1-13-5-7-15(8-6-13)22(27)21-19(14-9-11-16(12-10-14)25(28)29)20-17(26)3-2-4-18(20)30-23(21)24/h5-12,19H,2-4,24H2,1H3
InChIKeyHOLJUVPQAJBKMU-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.08
Rot. Bonds4

About 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one

2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one (PubChem CID 11840061) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one
PubChem CID11840061
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one
SMILESCc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CCC3)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20N2O5/c1-13-5-7-15(8-6-13)22(27)21-19(14-9-11-16(12-10-14)25(28)29)20-17(26)3-2-4-18(20)30-23(21)24/h5-12,19H,2-4,24H2,1H3
InChIKeyHOLJUVPQAJBKMU-UHFFFAOYSA-N
XLogP4.08
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one?
The IUPAC name of 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one (CID 11840061) is 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one.
What is the SMILES notation for 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one?
The canonical SMILES for 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one is Cc1ccc(C(=O)C2=C(N)OC3=C(C(=O)CCC3)C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one?
The InChIKey is HOLJUVPQAJBKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-13-5-7-15(8-6-13)22(27)21-19(14-9-11-16(12-10-14)25(28)29)20-17(26)3-2-4-18(20)30-23(21)24/h5-12,19H,2-4,24H2,1H3.
What are the key properties of 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one?
2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one has a molecular weight of 404.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-methylbenzoyl)-4-(4-nitrophenyl)-4,6,7,8-tetrahydrochromen-5-one is sourced from PubChem (CID 11840061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).