(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

C19H21FO3 — CID 71454053

IUPAC(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)c(F)c3)CC[C@H]12
InChIInChI=1S/C19H21FO3/c1-12-3-7-17(21)19-14(5-6-15(12)19)9-13-4-8-18(16(20)10-13)23-11-22-2/h3-4,7-8,10,14-15,19H,1,5-6,9,11H2,2H3/t14-,15+,19+/m0/s1
InChIKeyFPQFXPFRXORFHM-QMTMVMCOSA-N
MW316.37 g/mol
LogP3.69
Rot. Bonds5

About (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 71454053) has the molecular formula C19H21FO3 and a molecular weight of 316.37 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID71454053
Molecular FormulaC19H21FO3
Molecular Weight316.37 g/mol
Exact Mass316.15
IUPAC Name(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)c(F)c3)CC[C@H]12
InChIInChI=1S/C19H21FO3/c1-12-3-7-17(21)19-14(5-6-15(12)19)9-13-4-8-18(16(20)10-13)23-11-22-2/h3-4,7-8,10,14-15,19H,1,5-6,9,11H2,2H3/t14-,15+,19+/m0/s1
InChIKeyFPQFXPFRXORFHM-QMTMVMCOSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 71454053) is (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(OCOC)c(F)c3)CC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is FPQFXPFRXORFHM-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H21FO3/c1-12-3-7-17(21)19-14(5-6-15(12)19)9-13-4-8-18(16(20)10-13)23-11-22-2/h3-4,7-8,10,14-15,19H,1,5-6,9,11H2,2H3/t14-,15+,19+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 316.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-[[3-fluoro-4-(methoxymethoxy)phenyl]methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71454053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).