4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene

C33H33NO5 — CID 23031168

IUPAC4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
SMILESCCc1c(OCc2ccccc2)ccc(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)c1OCCc1ccccc1
InChIInChI=1S/C33H33NO5/c1-3-26-30(38-22-25-13-8-5-9-14-25)17-18-31(33(26)37-20-19-24-11-6-4-7-12-24)39-32-23(2)21-29(34(35)36)27-15-10-16-28(27)32/h4-9,11-14,17-18,21H,3,10,15-16,19-20,22H2,1-2H3
InChIKeyTZBWVLVQMCYOAU-UHFFFAOYSA-N
MW523.63 g/mol
LogP7.95
Rot. Bonds11

About 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene

4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene (PubChem CID 23031168) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
PubChem CID23031168
Molecular FormulaC33H33NO5
Molecular Weight523.63 g/mol
Exact Mass523.24
IUPAC Name4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
SMILESCCc1c(OCc2ccccc2)ccc(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)c1OCCc1ccccc1
InChIInChI=1S/C33H33NO5/c1-3-26-30(38-22-25-13-8-5-9-14-25)17-18-31(33(26)37-20-19-24-11-6-4-7-12-24)39-32-23(2)21-29(34(35)36)27-15-10-16-28(27)32/h4-9,11-14,17-18,21H,3,10,15-16,19-20,22H2,1-2H3
InChIKeyTZBWVLVQMCYOAU-UHFFFAOYSA-N
XLogP7.95
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene with MolForge

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Related Compounds

1-[2-methoxy-3-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]-6-phenylmethoxyphenyl]ethanone
CID 21110562
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031167
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
[3-nitro-4-(2-phenylethoxy)phenyl]methanol
CID 29003909
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
1-(3-nitro-4-phenylmethoxyphenyl)-4-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)-1-triethylsilyloxybutan-2-amine
CID 70245175
[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate
CID 23031247

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
The IUPAC name of 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene (CID 23031168) is 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
The canonical SMILES for 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene is CCc1c(OCc2ccccc2)ccc(Oc2c(C)cc([N+](=O)[O-])c3c2CCC3)c1OCCc1ccccc1.
What is the InChIKey of 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
The InChIKey is TZBWVLVQMCYOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-3-26-30(38-22-25-13-8-5-9-14-25)17-18-31(33(26)37-20-19-24-11-6-4-7-12-24)39-32-23(2)21-29(34(35)36)27-15-10-16-28(27)32/h4-9,11-14,17-18,21H,3,10,15-16,19-20,22H2,1-2H3.
What are the key properties of 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene has a molecular weight of 523.63 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene is sourced from PubChem (CID 23031168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).