3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one

C27H25N3O5 — CID 44669853

IUPAC3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
SMILESC/C(COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H25N3O5/c1-17(28-29-21-9-11-22(12-10-21)30(32)33)16-34-25-14-13-23-18(2)24(15-20-7-5-4-6-8-20)27(31)35-26(23)19(25)3/h4-14,29H,15-16H2,1-3H3/b28-17+
InChIKeyUIEUKMQWYQSQOB-OGLMXYFKSA-N
MW471.51 g/mol
LogP5.78
Rot. Bonds8

About 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one

3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one (PubChem CID 44669853) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one.

Molecular Properties

Compound Name3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
PubChem CID44669853
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
SMILESC/C(COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)=N\Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H25N3O5/c1-17(28-29-21-9-11-22(12-10-21)30(32)33)16-34-25-14-13-23-18(2)24(15-20-7-5-4-6-8-20)27(31)35-26(23)19(25)3/h4-14,29H,15-16H2,1-3H3/b28-17+
InChIKeyUIEUKMQWYQSQOB-OGLMXYFKSA-N
XLogP5.78
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one
CID 98120325
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
CID 2351725
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
CID 3754438
3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-nitrophenyl)acetamide
CID 8563514
3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
CID 155814790
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370
[4-methyl-8-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]-2-oxochromen-7-yl] acetate
CID 7345773

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one?
The IUPAC name of 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one (CID 44669853) is 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one.
What is the SMILES notation for 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one?
The canonical SMILES for 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one is C/C(COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)=N\Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one?
The InChIKey is UIEUKMQWYQSQOB-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-17(28-29-21-9-11-22(12-10-21)30(32)33)16-34-25-14-13-23-18(2)24(15-20-7-5-4-6-8-20)27(31)35-26(23)19(25)3/h4-14,29H,15-16H2,1-3H3/b28-17+.
What are the key properties of 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one?
3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one has a molecular weight of 471.51 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one is sourced from PubChem (CID 44669853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).