6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one

C33H32O5 — CID 170721842

IUPAC6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
SMILESCOc1ccc(C(OCCCOc2ccc3c(c2)C(=O)CC3)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H32O5/c1-35-28-16-11-26(12-17-28)33(25-7-4-3-5-8-25,27-13-18-29(36-2)19-14-27)38-22-6-21-37-30-15-9-24-10-20-32(34)31(24)23-30/h3-5,7-9,11-19,23H,6,10,20-22H2,1-2H3
InChIKeyOVPNMNONGZZUJK-UHFFFAOYSA-N
MW508.61 g/mol
LogP6.61
Rot. Bonds11

About 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one

6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one (PubChem CID 170721842) has the molecular formula C33H32O5 and a molecular weight of 508.61 g/mol. Its IUPAC name is 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
PubChem CID170721842
Molecular FormulaC33H32O5
Molecular Weight508.61 g/mol
Exact Mass508.22
IUPAC Name6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one
SMILESCOc1ccc(C(OCCCOc2ccc3c(c2)C(=O)CC3)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H32O5/c1-35-28-16-11-26(12-17-28)33(25-7-4-3-5-8-25,27-13-18-29(36-2)19-14-27)38-22-6-21-37-30-15-9-24-10-20-32(34)31(24)23-30/h3-5,7-9,11-19,23H,6,10,20-22H2,1-2H3
InChIKeyOVPNMNONGZZUJK-UHFFFAOYSA-N
XLogP6.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(3-oxo-1,2-dihydroinden-5-yl)oxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170721843
6-(3-fluoropropoxy)-2,3-dihydroinden-1-one
CID 67979471
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
2-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]isoindole-1,3-dione;ethane
CID 144822259
1-[3-cyclopenta-1,3-dien-1-ylpropoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 12067687
1-methoxy-4-[(4-methoxyphenyl)-phenyl-[3-[3-(4-phenylmethoxybutoxy)propoxy]propoxy]methyl]benzene
CID 175834590
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
[4-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-6-(hydroxymethyl)-2-pyridinyl]methanol
CID 68665796
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
6-(4-hydroxybutoxy)-2,3-dihydroinden-1-one;6-hydroxy-2,3-dihydroinden-1-one
CID 158200688
3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
CID 53469286
1-methoxy-4-(10-trityloxydecoxymethyl)benzene
CID 11284058

Frequently Asked Questions

What is the IUPAC name of 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one (CID 170721842) is 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one is COc1ccc(C(OCCCOc2ccc3c(c2)C(=O)CC3)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one?
The InChIKey is OVPNMNONGZZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32O5/c1-35-28-16-11-26(12-17-28)33(25-7-4-3-5-8-25,27-13-18-29(36-2)19-14-27)38-22-6-21-37-30-15-9-24-10-20-32(34)31(24)23-30/h3-5,7-9,11-19,23H,6,10,20-22H2,1-2H3.
What are the key properties of 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one?
6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one has a molecular weight of 508.61 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[bis(4-methoxyphenyl)-phenylmethoxy]propoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 170721842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).