methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate

C25H32O7 — CID 18348588

IUPACmethyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCC2Cc3c(c(OC)c(OC)c(OC)c3OC)C2)cc1
InChIInChI=1S/C25H32O7/c1-27-21-19-14-16(15-20(19)22(28-2)24(30-4)23(21)29-3)8-6-7-13-32-18-11-9-17(10-12-18)25(26)31-5/h9-12,16H,6-8,13-15H2,1-5H3
InChIKeyVEAFEBBGPPLPKX-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.47
Rot. Bonds11

About methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate

methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate (PubChem CID 18348588) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate
PubChem CID18348588
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Namemethyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCCC2Cc3c(c(OC)c(OC)c(OC)c3OC)C2)cc1
InChIInChI=1S/C25H32O7/c1-27-21-19-14-16(15-20(19)22(28-2)24(30-4)23(21)29-3)8-6-7-13-32-18-11-9-17(10-12-18)25(26)31-5/h9-12,16H,6-8,13-15H2,1-5H3
InChIKeyVEAFEBBGPPLPKX-UHFFFAOYSA-N
XLogP4.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
N,N-dimethyl-1-[4-[3-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)propoxy]phenyl]methanamine
CID 18348595
methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
CID 16614189
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
dioxosilane;methyl 4-(3-trimethoxysilylpropoxy)benzoate
CID 157094807
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate?
The IUPAC name of methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate (CID 18348588) is methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate?
The canonical SMILES for methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate is COC(=O)c1ccc(OCCCCC2Cc3c(c(OC)c(OC)c(OC)c3OC)C2)cc1.
What is the InChIKey of methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate?
The InChIKey is VEAFEBBGPPLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c1-27-21-19-14-16(15-20(19)22(28-2)24(30-4)23(21)29-3)8-6-7-13-32-18-11-9-17(10-12-18)25(26)31-5/h9-12,16H,6-8,13-15H2,1-5H3.
What are the key properties of methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate?
methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate has a molecular weight of 444.52 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4,5,6,7-tetramethoxy-2,3-dihydro-1H-inden-2-yl)butoxy]benzoate is sourced from PubChem (CID 18348588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).