(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone

C24H29N3O5 — CID 69000282

IUPAC(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC1c2cc(O)ccc2OC(C)(C(=O)N2CCNCC2c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C24H29N3O5/c1-15-19-13-18(28)9-10-21(19)32-24(4,23(15,2)3)22(29)26-12-11-25-14-20(26)16-5-7-17(8-6-16)27(30)31/h5-10,13,15,20,25,28H,11-12,14H2,1-4H3
InChIKeyRWFFVDCIGHPLTJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.75
Rot. Bonds3

About (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone

(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 69000282) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID69000282
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCC1c2cc(O)ccc2OC(C)(C(=O)N2CCNCC2c2ccc([N+](=O)[O-])cc2)C1(C)C
InChIInChI=1S/C24H29N3O5/c1-15-19-13-18(28)9-10-21(19)32-24(4,23(15,2)3)22(29)26-12-11-25-14-20(26)16-5-7-17(8-6-16)27(30)31/h5-10,13,15,20,25,28H,11-12,14H2,1-4H3
InChIKeyRWFFVDCIGHPLTJ-UHFFFAOYSA-N
XLogP3.75
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
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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Related Compounds

2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
CID 91207736
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
2-(2-chloro-4-nitrophenyl)-1-[2-(2-chlorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120738607
methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
CID 90948577
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 120801969
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 120802848
(2-fluoro-4-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472828
[2-(4-ethylphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120740755
6-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 158863463
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047
morpholin-4-yl-(2-phenylpiperazin-1-yl)methanone
CID 128846745
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone (CID 69000282) is (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone is CC1c2cc(O)ccc2OC(C)(C(=O)N2CCNCC2c2ccc([N+](=O)[O-])cc2)C1(C)C.
What is the InChIKey of (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RWFFVDCIGHPLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-15-19-13-18(28)9-10-21(19)32-24(4,23(15,2)3)22(29)26-12-11-25-14-20(26)16-5-7-17(8-6-16)27(30)31/h5-10,13,15,20,25,28H,11-12,14H2,1-4H3.
What are the key properties of (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone?
(6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 439.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2,3,3,4-tetramethyl-4H-chromen-2-yl)-[2-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).