[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate

C20H25FO2 — CID 144561317

IUPAC[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate
SMILESC=C/C=C(\C=C/C)c1ccc(OC(=O)C(C)(F)C(C)(C)C)cc1
InChIInChI=1S/C20H25FO2/c1-7-9-15(10-8-2)16-11-13-17(14-12-16)23-18(22)20(6,21)19(3,4)5/h7-14H,1H2,2-6H3/b10-8-,15-9+
InChIKeyBTAPWPMPKNJIEJ-MNSIHRJDSA-N
MW316.42 g/mol
LogP5.51
Rot. Bonds5

About [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate

[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate (PubChem CID 144561317) has the molecular formula C20H25FO2 and a molecular weight of 316.42 g/mol. Its IUPAC name is [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate
PubChem CID144561317
Molecular FormulaC20H25FO2
Molecular Weight316.42 g/mol
Exact Mass316.18
IUPAC Name[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate
SMILESC=C/C=C(\C=C/C)c1ccc(OC(=O)C(C)(F)C(C)(C)C)cc1
InChIInChI=1S/C20H25FO2/c1-7-9-15(10-8-2)16-11-13-17(14-12-16)23-18(22)20(6,21)19(3,4)5/h7-14H,1H2,2-6H3/b10-8-,15-9+
InChIKeyBTAPWPMPKNJIEJ-MNSIHRJDSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]ethanone
CID 139496919
2-[4-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 134200193
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 129259222
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
N-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]naphthalen-2-amine
CID 145442455
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700
N-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-hydroxyethyl]formamide
CID 170955115
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-2-(methylamino)ethanol
CID 170956162
[4-[(3E)-hexa-3,5-dien-3-yl]phenyl] 2-methylprop-2-enoate
CID 126523851
[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate
CID 91524208

Frequently Asked Questions

What is the IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate?
The IUPAC name of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate (CID 144561317) is [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate.
What is the SMILES notation for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate?
The canonical SMILES for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate is C=C/C=C(\C=C/C)c1ccc(OC(=O)C(C)(F)C(C)(C)C)cc1.
What is the InChIKey of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate?
The InChIKey is BTAPWPMPKNJIEJ-MNSIHRJDSA-N. The full InChI is InChI=1S/C20H25FO2/c1-7-9-15(10-8-2)16-11-13-17(14-12-16)23-18(22)20(6,21)19(3,4)5/h7-14H,1H2,2-6H3/b10-8-,15-9+.
What are the key properties of [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate?
[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate has a molecular weight of 316.42 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl] 2-fluoro-2,3,3-trimethylbutanoate is sourced from PubChem (CID 144561317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).