(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid

C28H33FO7 — CID 166726019

IUPAC(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
SMILESCOCCCOc1cc2c(cc1F)C1=C(/C=C(/C(=O)O)C(=O)CCC1C1CCC1)C(C1(C)COC1)O2
InChIInChI=1S/C28H33FO7/c1-28(14-34-15-28)26-20-11-18(27(31)32)22(30)8-7-17(16-5-3-6-16)25(20)19-12-21(29)24(13-23(19)36-26)35-10-4-9-33-2/h11-13,16-17,26H,3-10,14-15H2,1-2H3,(H,31,32)/b18-11+
InChIKeyUOLWDQYFHADJAL-WOJGMQOQSA-N
MW500.56 g/mol
LogP4.58
Rot. Bonds8

About (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid

(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid (PubChem CID 166726019) has the molecular formula C28H33FO7 and a molecular weight of 500.56 g/mol. Its IUPAC name is (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
PubChem CID166726019
Molecular FormulaC28H33FO7
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
SMILESCOCCCOc1cc2c(cc1F)C1=C(/C=C(/C(=O)O)C(=O)CCC1C1CCC1)C(C1(C)COC1)O2
InChIInChI=1S/C28H33FO7/c1-28(14-34-15-28)26-20-11-18(27(31)32)22(30)8-7-17(16-5-3-6-16)25(20)19-12-21(29)24(13-23(19)36-26)35-10-4-9-33-2/h11-13,16-17,26H,3-10,14-15H2,1-2H3,(H,31,32)/b18-11+
InChIKeyUOLWDQYFHADJAL-WOJGMQOQSA-N
XLogP4.58
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid with MolForge

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Related Compounds

(11E)-16-cyclopropyl-4-methoxy-5-(2-methoxyethoxy)-13-oxo-9-propan-2-yl-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid
CID 166726218
N-cyclobutyl-6-fluoro-7-(3-methoxypropoxy)-2-(3-methyloxetan-3-yl)-2H-chromen-4-amine
CID 156760214
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
6-fluoro-7-(3-methoxypropoxy)-1,1-dioxo-2-propan-2-yl-2,3-dihydrothiochromen-4-one
CID 155339799
9-chloro-1-(3,3-difluorocyclobutyl)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
CID 138680364
9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339758
[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534067
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
5-tert-butyl-1-cyclopropyl-9-fluoro-8-(3-methoxypropoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155353018
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
6-[2-(3-methoxypropoxy)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 103179970

Frequently Asked Questions

What is the IUPAC name of (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
The IUPAC name of (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid (CID 166726019) is (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid.
What is the SMILES notation for (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
The canonical SMILES for (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid is COCCCOc1cc2c(cc1F)C1=C(/C=C(/C(=O)O)C(=O)CCC1C1CCC1)C(C1(C)COC1)O2.
What is the InChIKey of (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
The InChIKey is UOLWDQYFHADJAL-WOJGMQOQSA-N. The full InChI is InChI=1S/C28H33FO7/c1-28(14-34-15-28)26-20-11-18(27(31)32)22(30)8-7-17(16-5-3-6-16)25(20)19-12-21(29)24(13-23(19)36-26)35-10-4-9-33-2/h11-13,16-17,26H,3-10,14-15H2,1-2H3,(H,31,32)/b18-11+.
What are the key properties of (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid?
(11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid has a molecular weight of 500.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-16-cyclobutyl-4-fluoro-5-(3-methoxypropoxy)-9-(3-methyloxetan-3-yl)-13-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2,4,6,11-pentaene-12-carboxylic acid is sourced from PubChem (CID 166726019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).