(2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one

C18H18O3 — CID 138972034

IUPAC(2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one
SMILESC#C[C@]1(C(=O)CCC=C)CCc2c(OC)cccc2C1=O
InChIInChI=1S/C18H18O3/c1-4-6-10-16(19)18(5-2)12-11-13-14(17(18)20)8-7-9-15(13)21-3/h2,4,7-9H,1,6,10-12H2,3H3/t18-/m1/s1
InChIKeyKQGUQNZMRAXVFM-GOSISDBHSA-N
MW282.34 g/mol
LogP2.98
Rot. Bonds5

About (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one

(2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one (PubChem CID 138972034) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one
PubChem CID138972034
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one
SMILESC#C[C@]1(C(=O)CCC=C)CCc2c(OC)cccc2C1=O
InChIInChI=1S/C18H18O3/c1-4-6-10-16(19)18(5-2)12-11-13-14(17(18)20)8-7-9-15(13)21-3/h2,4,7-9H,1,6,10-12H2,3H3/t18-/m1/s1
InChIKeyKQGUQNZMRAXVFM-GOSISDBHSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one
CID 10543468
ethyl 2-hydroxy-7-methoxy-3-oxo-1H-indene-2-carboxylate
CID 158400302
8-methoxy-3,3-dimethyl-4-methylidene-1,2-dihydronaphthalene
CID 12784473
6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 123421599
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
CID 142048078
methyl 5-methoxy-3,4-dihydronaphthalene-1-carboxylate
CID 23567165
4,5'-dimethoxy-6-methylspiro[2-benzofuran-3,2'-3,4-dihydronaphthalene]-1,1'-dione
CID 102423316
5-methoxy-2-methyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 21350616
(2R)-2-ethyl-2-hydroxy-5,8-dimethoxy-3,4-dihydronaphthalen-1-one
CID 14448209
(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 143845208
1-methoxy-5-prop-2-enoxyanthracene-9,10-dione
CID 100970619
1-(5-methoxy-3,4-dihydronaphthalen-1-yl)propan-2-one
CID 132600226

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one (CID 138972034) is (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one is C#C[C@]1(C(=O)CCC=C)CCc2c(OC)cccc2C1=O.
What is the InChIKey of (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one?
The InChIKey is KQGUQNZMRAXVFM-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18O3/c1-4-6-10-16(19)18(5-2)12-11-13-14(17(18)20)8-7-9-15(13)21-3/h2,4,7-9H,1,6,10-12H2,3H3/t18-/m1/s1.
What are the key properties of (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one?
(2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethynyl-5-methoxy-2-pent-4-enoyl-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 138972034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).