[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate

C28H35FO2 — CID 145357035

IUPAC[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate
SMILESC=C(/C=C\C(=C)C1=CC(F)=C(C(=C)/C=C(/CCOC(=O)C(=C)C)C(=C)CC)CC1)CC
InChIInChI=1S/C28H35FO2/c1-9-20(5)11-12-22(7)24-13-14-26(27(29)18-24)23(8)17-25(21(6)10-2)15-16-31-28(30)19(3)4/h11-12,17-18H,3,5-10,13-16H2,1-2,4H3/b12-11-,25-17-
InChIKeyXAYGQIRSDWMPOV-PLHLISMZSA-N
MW422.58 g/mol
LogP7.97
Rot. Bonds12

About [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate

[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate (PubChem CID 145357035) has the molecular formula C28H35FO2 and a molecular weight of 422.58 g/mol. Its IUPAC name is [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate
PubChem CID145357035
Molecular FormulaC28H35FO2
Molecular Weight422.58 g/mol
Exact Mass422.26
IUPAC Name[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate
SMILESC=C(/C=C\C(=C)C1=CC(F)=C(C(=C)/C=C(/CCOC(=O)C(=C)C)C(=C)CC)CC1)CC
InChIInChI=1S/C28H35FO2/c1-9-20(5)11-12-22(7)24-13-14-26(27(29)18-24)23(8)17-25(21(6)10-2)15-16-31-28(30)19(3)4/h11-12,17-18H,3,5-10,13-16H2,1-2,4H3/b12-11-,25-17-
InChIKeyXAYGQIRSDWMPOV-PLHLISMZSA-N
XLogP7.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate (CID 145357035) is [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate is C=C(/C=C\C(=C)C1=CC(F)=C(C(=C)/C=C(/CCOC(=O)C(=C)C)C(=C)CC)CC1)CC.
What is the InChIKey of [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate?
The InChIKey is XAYGQIRSDWMPOV-PLHLISMZSA-N. The full InChI is InChI=1S/C28H35FO2/c1-9-20(5)11-12-22(7)24-13-14-26(27(29)18-24)23(8)17-25(21(6)10-2)15-16-31-28(30)19(3)4/h11-12,17-18H,3,5-10,13-16H2,1-2,4H3/b12-11-,25-17-.
What are the key properties of [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate?
[(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate has a molecular weight of 422.58 g/mol, XLogP of 7.97, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-but-1-en-2-yl-5-[2-fluoro-4-[(3Z)-5-methylidenehepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]hexa-3,5-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145357035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).