[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate

C23H21NO7 — CID 78256188

IUPAC[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
SMILESCOc1ccc(C2=COC3CC(OC(=O)c4ccc([N+](=O)[O-])cc4)CCC3C2=O)cc1
InChIInChI=1S/C23H21NO7/c1-29-17-8-4-14(5-9-17)20-13-30-21-12-18(10-11-19(21)22(20)25)31-23(26)15-2-6-16(7-3-15)24(27)28/h2-9,13,18-19,21H,10-12H2,1H3
InChIKeyLSHWLAKBIWAJTI-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.94
Rot. Bonds5

About [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate

[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate (PubChem CID 78256188) has the molecular formula C23H21NO7 and a molecular weight of 423.42 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
PubChem CID78256188
Molecular FormulaC23H21NO7
Molecular Weight423.42 g/mol
Exact Mass423.13
IUPAC Name[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate
SMILESCOc1ccc(C2=COC3CC(OC(=O)c4ccc([N+](=O)[O-])cc4)CCC3C2=O)cc1
InChIInChI=1S/C23H21NO7/c1-29-17-8-4-14(5-9-17)20-13-30-21-12-18(10-11-19(21)22(20)25)31-23(26)15-2-6-16(7-3-15)24(27)28/h2-9,13,18-19,21H,10-12H2,1H3
InChIKeyLSHWLAKBIWAJTI-UHFFFAOYSA-N
XLogP3.94
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
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'}

Analyze [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 78236613
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 71651228
[3-(1,3-benzothiazol-2-yl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78247665
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236561
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236563
[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] acetate
CID 78211601
[3-(4-bromophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78255167
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551
2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 78222463

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate (CID 78256188) is [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate is COc1ccc(C2=COC3CC(OC(=O)c4ccc([N+](=O)[O-])cc4)CCC3C2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate?
The InChIKey is LSHWLAKBIWAJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7/c1-29-17-8-4-14(5-9-17)20-13-30-21-12-18(10-11-19(21)22(20)25)31-23(26)15-2-6-16(7-3-15)24(27)28/h2-9,13,18-19,21H,10-12H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate?
[3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate has a molecular weight of 423.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-nitrobenzoate is sourced from PubChem (CID 78256188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).