(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol

C25H29FO2 — CID 177019876

IUPAC(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol
SMILESCCCC/C(C(O)=CO)=C(/c1ccc2c(c1)CCCC2)c1ccc(F)cc1C
InChIInChI=1S/C25H29FO2/c1-3-4-9-23(24(28)16-27)25(22-13-12-21(26)14-17(22)2)20-11-10-18-7-5-6-8-19(18)15-20/h10-16,27-28H,3-9H2,1-2H3/b24-16?,25-23+
InChIKeyLENUSVLKEDBNGD-KLIYTCBDSA-N
MW380.50 g/mol
LogP6.96
Rot. Bonds6

About (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol

(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol (PubChem CID 177019876) has the molecular formula C25H29FO2 and a molecular weight of 380.50 g/mol. Its IUPAC name is (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol.

Molecular Properties

Compound Name(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol
PubChem CID177019876
Molecular FormulaC25H29FO2
Molecular Weight380.50 g/mol
Exact Mass380.22
IUPAC Name(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol
SMILESCCCC/C(C(O)=CO)=C(/c1ccc2c(c1)CCCC2)c1ccc(F)cc1C
InChIInChI=1S/C25H29FO2/c1-3-4-9-23(24(28)16-27)25(22-13-12-21(26)14-17(22)2)20-11-10-18-7-5-6-8-19(18)15-20/h10-16,27-28H,3-9H2,1-2H3/b24-16?,25-23+
InChIKeyLENUSVLKEDBNGD-KLIYTCBDSA-N
XLogP6.96
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-inden-5-yl-(4-fluoro-2-methylphenyl)methanone
CID 113399939
(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid
CID 82049643
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
2,3-dihydro-1H-inden-5-yl-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106877016
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2,4-difluorobenzoate
CID 7951467
2-methyl-4-[(E)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 69186533
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014
1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
N-(2,4-difluorophenyl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9165021
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol?
The IUPAC name of (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol (CID 177019876) is (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol.
What is the SMILES notation for (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol?
The canonical SMILES for (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol is CCCC/C(C(O)=CO)=C(/c1ccc2c(c1)CCCC2)c1ccc(F)cc1C.
What is the InChIKey of (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol?
The InChIKey is LENUSVLKEDBNGD-KLIYTCBDSA-N. The full InChI is InChI=1S/C25H29FO2/c1-3-4-9-23(24(28)16-27)25(22-13-12-21(26)14-17(22)2)20-11-10-18-7-5-6-8-19(18)15-20/h10-16,27-28H,3-9H2,1-2H3/b24-16?,25-23+.
What are the key properties of (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol?
(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol has a molecular weight of 380.50 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol is sourced from PubChem (CID 177019876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).