3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid

C27H27FO7 — CID 18443619

IUPAC3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
SMILESCOc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FO7/c1-32-24-16-18(17-25(33-2)27(30)31)4-13-23(24)35-15-3-14-34-22-11-7-20(8-12-22)26(29)19-5-9-21(28)10-6-19/h4-13,16,25H,3,14-15,17H2,1-2H3,(H,30,31)
InChIKeyBHLROMAWBULUAE-UHFFFAOYSA-N
MW482.50 g/mol
LogP4.56
Rot. Bonds13

About 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid

3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid (PubChem CID 18443619) has the molecular formula C27H27FO7 and a molecular weight of 482.50 g/mol. Its IUPAC name is 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
PubChem CID18443619
Molecular FormulaC27H27FO7
Molecular Weight482.50 g/mol
Exact Mass482.17
IUPAC Name3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
SMILESCOc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H27FO7/c1-32-24-16-18(17-25(33-2)27(30)31)4-13-23(24)35-15-3-14-34-22-11-7-20(8-12-22)26(29)19-5-9-21(28)10-6-19/h4-13,16,25H,3,14-15,17H2,1-2H3,(H,30,31)
InChIKeyBHLROMAWBULUAE-UHFFFAOYSA-N
XLogP4.56
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(2-acetylphenoxy)propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid
CID 18443275
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
2-methoxy-3-[4-[3-(4-phenylphenoxy)propoxy]-3-(trifluoromethoxy)phenyl]propanoic acid
CID 18443640
(2S)-3-[4-[3-(4-benzoylphenoxy)propoxy]-3-chlorophenyl]-2-methoxypropanoate
CID 58822800
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-[(1S,2R)-2-[4-(4-fluorobenzoyl)phenoxy]cyclopentyl]oxyphenyl]-2-methoxypropanoic acid
CID 69422531
(2S)-3-[4-[3-[4-(3-fluoro-5-methylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 59015144
2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
(2S)-2-methoxy-3-[4-[3-[4-(trifluoromethoxy)phenoxy]propoxy]phenyl]propanoic acid
CID 58822828
ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
CID 58823037
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid (CID 18443619) is 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid is COc1cc(CC(OC)C(=O)O)ccc1OCCCOc1ccc(C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
The InChIKey is BHLROMAWBULUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO7/c1-32-24-16-18(17-25(33-2)27(30)31)4-13-23(24)35-15-3-14-34-22-11-7-20(8-12-22)26(29)19-5-9-21(28)10-6-19/h4-13,16,25H,3,14-15,17H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid?
3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid has a molecular weight of 482.50 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(4-fluorobenzoyl)phenoxy]propoxy]-3-methoxyphenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18443619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).