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'}

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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-ethyl-2-(2-phenylethoxy)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031168
7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 21110598
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
7-iodo-5-methyl-4-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene
CID 23031219
3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine
CID 23031262
2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde
CID 23031104
2-(chloromethyl)-4-methyl-1-[(4-nitrophenyl)methoxy]benzene
CID 63325775
4-[4-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031091
ethyl 2-[[7-[3-[(4-fluorophenyl)methyl]-4-phenylmethoxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90944825
4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031101
ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
CID 90855648

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).