4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate

C34H41NO5 — CID 158401153

IUPAC4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate
SMILESCC(=O)CCCNCc1c(OCCCCOC=O)cc(OCc2cccc(-c3ccccc3)c2C)c2c1CCC2
InChIInChI=1S/C34H41NO5/c1-25(37)11-10-18-35-22-32-30-16-9-17-31(30)33(21-34(32)39-20-7-6-19-38-24-36)40-23-28-14-8-15-29(26(28)2)27-12-4-3-5-13-27/h3-5,8,12-15,21,24,35H,6-7,9-11,16-20,22-23H2,1-2H3
InChIKeyAUCGDDWPDYMSPO-UHFFFAOYSA-N
MW543.70 g/mol
LogP6.52
Rot. Bonds17

About 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate

4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate (PubChem CID 158401153) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate.

Molecular Properties

Compound Name4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate
PubChem CID158401153
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Name4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate
SMILESCC(=O)CCCNCc1c(OCCCCOC=O)cc(OCc2cccc(-c3ccccc3)c2C)c2c1CCC2
InChIInChI=1S/C34H41NO5/c1-25(37)11-10-18-35-22-32-30-16-9-17-31(30)33(21-34(32)39-20-7-6-19-38-24-36)40-23-28-14-8-15-29(26(28)2)27-12-4-3-5-13-27/h3-5,8,12-15,21,24,35H,6-7,9-11,16-20,22-23H2,1-2H3
InChIKeyAUCGDDWPDYMSPO-UHFFFAOYSA-N
XLogP6.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(4-isocyanobutoxy)-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methylamino]pentan-2-one
CID 157475930
methyl 5-[[4-[(2-acetamidoethylamino)methyl]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-5-yl]oxy]pentanoate
CID 139489829
3-[[7-[[2-methyl-3-(2-methylphenyl)phenyl]methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzonitrile
CID 158089996
4-[[3-methyl-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butan-2-one
CID 121460110
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
3-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzamide
CID 139498352
methyl 4-[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]butanoate
CID 118434905
3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-4-methyl-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 161001324
[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol
CID 166086013
1-[[7-[(2-methyl-3-phenylphenyl)methoxy]-5-(1,2,2-trifluoroethoxy)-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid
CID 175600831
[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol;propane
CID 166086012
3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoic acid
CID 118455333

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate?
The IUPAC name of 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate (CID 158401153) is 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate.
What is the SMILES notation for 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate?
The canonical SMILES for 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate is CC(=O)CCCNCc1c(OCCCCOC=O)cc(OCc2cccc(-c3ccccc3)c2C)c2c1CCC2.
What is the InChIKey of 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate?
The InChIKey is AUCGDDWPDYMSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-25(37)11-10-18-35-22-32-30-16-9-17-31(30)33(21-34(32)39-20-7-6-19-38-24-36)40-23-28-14-8-15-29(26(28)2)27-12-4-3-5-13-27/h3-5,8,12-15,21,24,35H,6-7,9-11,16-20,22-23H2,1-2H3.
What are the key properties of 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate?
4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate has a molecular weight of 543.70 g/mol, XLogP of 6.52, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-[(4-oxopentylamino)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]butyl formate is sourced from PubChem (CID 158401153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).