4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid

C29H31FO7 — CID 22354476

IUPAC4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OCc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIInChI=1S/C29H31FO7/c1-14-15(2)23(28(31)32)25(34-7)18(5)22(14)29(33)37-27-17(4)16(3)24(19(6)26(27)35-8)36-13-20-9-11-21(30)12-10-20/h9-12H,13H2,1-8H3,(H,31,32)
InChIKeyPMPWGHARIVAAJR-UHFFFAOYSA-N
MW510.56 g/mol
LogP6.19
Rot. Bonds8

About 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid

4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid (PubChem CID 22354476) has the molecular formula C29H31FO7 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
PubChem CID22354476
Molecular FormulaC29H31FO7
Molecular Weight510.56 g/mol
Exact Mass510.21
IUPAC Name4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid
SMILESCOc1c(C)c(OCc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C
InChIInChI=1S/C29H31FO7/c1-14-15(2)23(28(31)32)25(34-7)18(5)22(14)29(33)37-27-17(4)16(3)24(19(6)26(27)35-8)36-13-20-9-11-21(30)12-10-20/h9-12H,13H2,1-8H3,(H,31,32)
InChIKeyPMPWGHARIVAAJR-UHFFFAOYSA-N
XLogP6.19
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
The IUPAC name of 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid (CID 22354476) is 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid is COc1c(C)c(OCc2ccc(F)cc2)c(C)c(C)c1OC(=O)c1c(C)c(C)c(C(=O)O)c(OC)c1C.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
The InChIKey is PMPWGHARIVAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO7/c1-14-15(2)23(28(31)32)25(34-7)18(5)22(14)29(33)37-27-17(4)16(3)24(19(6)26(27)35-8)36-13-20-9-11-21(30)12-10-20/h9-12H,13H2,1-8H3,(H,31,32).
What are the key properties of 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid?
4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid has a molecular weight of 510.56 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methoxy]-2-methoxy-3,5,6-trimethylphenoxy]carbonyl-2-methoxy-3,5,6-trimethylbenzoic acid is sourced from PubChem (CID 22354476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).