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

C24H22ClNO4 — CID 23031167

IUPAC4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
SMILESCc1cc([N+](=O)[O-])c2c(c1Oc1ccc(OCc3ccccc3)c(CCl)c1)CCC2
InChIInChI=1S/C24H22ClNO4/c1-16-12-22(26(27)28)20-8-5-9-21(20)24(16)30-19-10-11-23(18(13-19)14-25)29-15-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9,14-15H2,1H3
InChIKeyQIVBCWMIDLFTTF-UHFFFAOYSA-N
MW423.90 g/mol
LogP6.50
Rot. Bonds7

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

4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene (PubChem CID 23031167) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
PubChem CID23031167
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
SMILESCc1cc([N+](=O)[O-])c2c(c1Oc1ccc(OCc3ccccc3)c(CCl)c1)CCC2
InChIInChI=1S/C24H22ClNO4/c1-16-12-22(26(27)28)20-8-5-9-21(20)24(16)30-19-10-11-23(18(13-19)14-25)29-15-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9,14-15H2,1H3
InChIKeyQIVBCWMIDLFTTF-UHFFFAOYSA-N
XLogP6.50
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
The IUPAC name of 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene (CID 23031167) is 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
The canonical SMILES for 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene is Cc1cc([N+](=O)[O-])c2c(c1Oc1ccc(OCc3ccccc3)c(CCl)c1)CCC2.
What is the InChIKey of 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
The InChIKey is QIVBCWMIDLFTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-16-12-22(26(27)28)20-8-5-9-21(20)24(16)30-19-10-11-23(18(13-19)14-25)29-15-17-6-3-2-4-7-17/h2-4,6-7,10-13H,5,8-9,14-15H2,1H3.
What are the key properties of 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene?
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene has a molecular weight of 423.90 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene is sourced from PubChem (CID 23031167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).