(2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate

C28H29FO5 — CID 14852488

IUPAC(2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
SMILESC=CCOC(=O)c1ccc(OC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)c(F)c1
InChIInChI=1S/C28H29FO5/c1-3-8-33-26(30)21-5-7-25(23(29)13-21)34-27(31)20-4-6-24(32-2)22(12-20)28-14-17-9-18(15-28)11-19(10-17)16-28/h3-7,12-13,17-19H,1,8-11,14-16H2,2H3
InChIKeyPSBGGQOBBOLJIU-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.86
Rot. Bonds7

About (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate

(2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate (PubChem CID 14852488) has the molecular formula C28H29FO5 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate.

Molecular Properties

Compound Name(2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
PubChem CID14852488
Molecular FormulaC28H29FO5
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name(2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
SMILESC=CCOC(=O)c1ccc(OC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)c(F)c1
InChIInChI=1S/C28H29FO5/c1-3-8-33-26(30)21-5-7-25(23(29)13-21)34-27(31)20-4-6-24(32-2)22(12-20)28-14-17-9-18(15-28)11-19(10-17)16-28/h3-7,12-13,17-19H,1,8-11,14-16H2,2H3
InChIKeyPSBGGQOBBOLJIU-UHFFFAOYSA-N
XLogP5.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

LY 223982
CID 6444688
2,4-Di-tert-butylphenyl 3',5'-di-tert-butyl-4'-hydroxybenzoate
CID 77897
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
Pentylphenyl methoxybenzoate
CID 94486
Benzyl benzoyloxybenzoate
CID 734597
Pentylphenyl octyloxybenzoate
CID 3016539
Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118871
Methylbutylphenyl octyloxybenzoate, (2S)-
CID 21118872
(1,1'-Biphenyl)-4-YL 4-methoxybenzoate
CID 922972
11-Hydroxytolypodiol
CID 156017632
3-[2-[2-[(4-Methoxyphenyl)methoxy]phenyl]cyclopenten-1-yl]benzoic acid
CID 10150770
2-[2-Benzyl-3-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenoxy]benzoic acid
CID 10722175

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
The IUPAC name of (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate (CID 14852488) is (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate.
What is the SMILES notation for (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
The canonical SMILES for (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate is C=CCOC(=O)c1ccc(OC(=O)c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)c(F)c1.
What is the InChIKey of (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
The InChIKey is PSBGGQOBBOLJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FO5/c1-3-8-33-26(30)21-5-7-25(23(29)13-21)34-27(31)20-4-6-24(32-2)22(12-20)28-14-17-9-18(15-28)11-19(10-17)16-28/h3-7,12-13,17-19H,1,8-11,14-16H2,2H3.
What are the key properties of (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate?
(2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate has a molecular weight of 464.53 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-prop-2-enoxycarbonylphenyl) 3-(1-adamantyl)-4-methoxybenzoate is sourced from PubChem (CID 14852488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).