[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate

C45H42O9 — CID 134597392

IUPAC[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(CCC(=O)Oc3ccc(OC(=O)CCc4ccc(OC(=O)c5ccc(CCC)cc5)cc4)c(C=O)c3)cc2)cc1
InChIInChI=1S/C45H42O9/c1-3-5-31-7-17-35(18-8-31)44(49)52-38-21-11-33(12-22-38)15-27-42(47)51-40-25-26-41(37(29-40)30-46)54-43(48)28-16-34-13-23-39(24-14-34)53-45(50)36-19-9-32(6-4-2)10-20-36/h7-14,17-26,29-30H,3-6,15-16,27-28H2,1-2H3
InChIKeyXVHOPFINBNPNJA-UHFFFAOYSA-N
MW726.82 g/mol
LogP8.92
Rot. Bonds17

About [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate

[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate (PubChem CID 134597392) has the molecular formula C45H42O9 and a molecular weight of 726.82 g/mol. Its IUPAC name is [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
PubChem CID134597392
Molecular FormulaC45H42O9
Molecular Weight726.82 g/mol
Exact Mass726.28
IUPAC Name[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2ccc(CCC(=O)Oc3ccc(OC(=O)CCc4ccc(OC(=O)c5ccc(CCC)cc5)cc4)c(C=O)c3)cc2)cc1
InChIInChI=1S/C45H42O9/c1-3-5-31-7-17-35(18-8-31)44(49)52-38-21-11-33(12-22-38)15-27-42(47)51-40-25-26-41(37(29-40)30-46)54-43(48)28-16-34-13-23-39(24-14-34)53-45(50)36-19-9-32(6-4-2)10-20-36/h7-14,17-26,29-30H,3-6,15-16,27-28H2,1-2H3
InChIKeyXVHOPFINBNPNJA-UHFFFAOYSA-N
XLogP8.92
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate with MolForge

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Related Compounds

[3-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-4-[4-[3-(4-propylphenyl)propanoyloxy]benzoyl]oxyphenyl] 4-[3-(4-propylphenyl)propanoyloxy]benzoate
CID 134597427
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[4-[4-[9,9-dimethyl-7-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]fluoren-2-yl]-3-oxobutyl]phenyl] 4-propylbenzoate
CID 134359424
(4-propylphenyl) 4-bromobenzoate
CID 19184745
[4-[3-(prop-2-enoyloxymethyl)-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134597376
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[3-methoxy-4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59181053
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
(4-pentylphenyl) 4-formylbenzoate
CID 14085632
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate?
The IUPAC name of [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate (CID 134597392) is [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate.
What is the SMILES notation for [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate?
The canonical SMILES for [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2ccc(CCC(=O)Oc3ccc(OC(=O)CCc4ccc(OC(=O)c5ccc(CCC)cc5)cc4)c(C=O)c3)cc2)cc1.
What is the InChIKey of [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate?
The InChIKey is XVHOPFINBNPNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42O9/c1-3-5-31-7-17-35(18-8-31)44(49)52-38-21-11-33(12-22-38)15-27-42(47)51-40-25-26-41(37(29-40)30-46)54-43(48)28-16-34-13-23-39(24-14-34)53-45(50)36-19-9-32(6-4-2)10-20-36/h7-14,17-26,29-30H,3-6,15-16,27-28H2,1-2H3.
What are the key properties of [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate?
[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate has a molecular weight of 726.82 g/mol, XLogP of 8.92, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate is sourced from PubChem (CID 134597392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).