3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid

C33H40O4 — CID 162659927

IUPAC3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2)c1
InChIInChI=1S/C33H40O4/c1-33(2,3)18-6-8-24-16-17-28(36-4)20-30(24)25-12-10-23(11-13-25)22-37-29-9-5-7-27(19-29)31(21-32(34)35)26-14-15-26/h5,7,9-13,16-17,19-20,26,31H,6,8,14-15,18,21-22H2,1-4H3,(H,34,35)
InChIKeyBZZFJGXGVNOTIU-UHFFFAOYSA-N
MW500.68 g/mol
LogP8.28
Rot. Bonds12

About 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 162659927) has the molecular formula C33H40O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID162659927
Molecular FormulaC33H40O4
Molecular Weight500.68 g/mol
Exact Mass500.29
IUPAC Name3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2)c1
InChIInChI=1S/C33H40O4/c1-33(2,3)18-6-8-24-16-17-28(36-4)20-30(24)25-12-10-23(11-13-25)22-37-29-9-5-7-27(19-29)31(21-32(34)35)26-14-15-26/h5,7,9-13,16-17,19-20,26,31H,6,8,14-15,18,21-22H2,1-4H3,(H,34,35)
InChIKeyBZZFJGXGVNOTIU-UHFFFAOYSA-N
XLogP8.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid (CID 162659927) is 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid is COc1ccc(CCCC(C)(C)C)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is BZZFJGXGVNOTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4/c1-33(2,3)18-6-8-24-16-17-28(36-4)20-30(24)25-12-10-23(11-13-25)22-37-29-9-5-7-27(19-29)31(21-32(34)35)26-14-15-26/h5,7,9-13,16-17,19-20,26,31H,6,8,14-15,18,21-22H2,1-4H3,(H,34,35).
What are the key properties of 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 500.68 g/mol, XLogP of 8.28, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[4-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162659927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).