(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol

C13H15FO2 — CID 144902473

IUPAC(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C\C(=C)C1=C(F)C=C(OC)CC1
InChIInChI=1S/C13H15FO2/c1-9(4-5-10(2)15)12-7-6-11(16-3)8-13(12)14/h4-5,8,15H,1-2,6-7H2,3H3/b5-4-
InChIKeyNDAVQSYFXSJZQX-PLNGDYQASA-N
MW222.26 g/mol
LogP3.72
Rot. Bonds4

About (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol

(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol (PubChem CID 144902473) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol.

Molecular Properties

Compound Name(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
PubChem CID144902473
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol
SMILESC=C(O)/C=C\C(=C)C1=C(F)C=C(OC)CC1
InChIInChI=1S/C13H15FO2/c1-9(4-5-10(2)15)12-7-6-11(16-3)8-13(12)14/h4-5,8,15H,1-2,6-7H2,3H3/b5-4-
InChIKeyNDAVQSYFXSJZQX-PLNGDYQASA-N
XLogP3.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-fluoro-4-[(3E)-4-fluoro-5-methoxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144878693
4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896561
4-[(3E,7Z)-3-fluoro-9-hydroxy-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]cyclohexa-1,3-dien-1-ol
CID 144896570
3-fluoro-4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 144980609
2-fluoro-4-[(3E)-4-fluoro-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 145097174
(1R)-3-(2-methoxyethenyl)cyclohex-2-en-1-ol
CID 91034166
4-Ethyl-2-fluoro-1-methoxycyclohexa-1,3-diene
CID 144991058
2-Methoxy-4-prop-2-enylcyclohexa-1,3-dien-1-ol
CID 19350674
2-Methoxy-5-methylcyclohexa-1,5-dien-1-ol
CID 69625797
5-Methoxy-2-methylcyclohexa-1,5-dien-1-ol
CID 144501900
4-[(3Z)-5-hydroxyhexa-1,3,5-trien-2-yl]cyclohexa-1,3-dien-1-ol
CID 145581213
4-Prop-2-enylcyclohexa-1,3-diene-1,2-diol
CID 146649477

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
The IUPAC name of (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol (CID 144902473) is (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol.
What is the SMILES notation for (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
The canonical SMILES for (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol is C=C(O)/C=C\C(=C)C1=C(F)C=C(OC)CC1.
What is the InChIKey of (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
The InChIKey is NDAVQSYFXSJZQX-PLNGDYQASA-N. The full InChI is InChI=1S/C13H15FO2/c1-9(4-5-10(2)15)12-7-6-11(16-3)8-13(12)14/h4-5,8,15H,1-2,6-7H2,3H3/b5-4-.
What are the key properties of (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol?
(3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol has a molecular weight of 222.26 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-trien-2-ol is sourced from PubChem (CID 144902473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).