[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate

C29H28O5 — CID 159337682

IUPAC[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3c2CCC3=O)cc1
InChIInChI=1S/C29H28O5/c1-3-5-19-7-11-21(12-8-19)28(31)33-25-17-18-26(27-23(25)15-16-24(27)30)34-29(32)22-13-9-20(6-4-2)10-14-22/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyBLMBNLZVPJMPSR-UHFFFAOYSA-N
MW456.54 g/mol
LogP6.16
Rot. Bonds8

About [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate

[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate (PubChem CID 159337682) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate
PubChem CID159337682
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3c2CCC3=O)cc1
InChIInChI=1S/C29H28O5/c1-3-5-19-7-11-21(12-8-19)28(31)33-25-17-18-26(27-23(25)15-16-24(27)30)34-29(32)22-13-9-20(6-4-2)10-14-22/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyBLMBNLZVPJMPSR-UHFFFAOYSA-N
XLogP6.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate with MolForge

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Related Compounds

(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
[3-oxo-7-(4-prop-2-enoyloxybenzoyl)oxy-1,2-dihydroinden-4-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 140902714
(4-propylphenyl) 4-bromobenzoate
CID 19184745
4,7-diethoxy-2,3-dihydroinden-1-one
CID 10262901
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
5-(2-methoxyethyl)-2-(4-propylbenzoyl)oxybenzoic acid
CID 130417194
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490

Frequently Asked Questions

What is the IUPAC name of [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate?
The IUPAC name of [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate (CID 159337682) is [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate.
What is the SMILES notation for [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate?
The canonical SMILES for [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)c3c2CCC3=O)cc1.
What is the InChIKey of [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate?
The InChIKey is BLMBNLZVPJMPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-3-5-19-7-11-21(12-8-19)28(31)33-25-17-18-26(27-23(25)15-16-24(27)30)34-29(32)22-13-9-20(6-4-2)10-14-22/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate?
[1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate has a molecular weight of 456.54 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-7-(4-propylbenzoyl)oxy-2,3-dihydroinden-4-yl] 4-propylbenzoate is sourced from PubChem (CID 159337682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).