[1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate

C24H20O3 — CID 143882416

IUPAC[1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc2ccccc2c1C1C(O)=CC=C2C=CC=CC21
InChIInChI=1S/C24H20O3/c1-2-7-22(26)27-21-15-13-17-9-4-6-11-19(17)24(21)23-18-10-5-3-8-16(18)12-14-20(23)25/h2-15,18,23,25H,1H3/b7-2+
InChIKeyARDHEKZOEKTOJQ-FARCUNLSSA-N
MW356.42 g/mol
LogP5.53
Rot. Bonds3

About [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate

[1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate (PubChem CID 143882416) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate
PubChem CID143882416
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name[1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc2ccccc2c1C1C(O)=CC=C2C=CC=CC21
InChIInChI=1S/C24H20O3/c1-2-7-22(26)27-21-15-13-17-9-4-6-11-19(17)24(21)23-18-10-5-3-8-16(18)12-14-20(23)25/h2-15,18,23,25H,1H3/b7-2+
InChIKeyARDHEKZOEKTOJQ-FARCUNLSSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate?
The IUPAC name of [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate (CID 143882416) is [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate?
The canonical SMILES for [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc2ccccc2c1C1C(O)=CC=C2C=CC=CC21.
What is the InChIKey of [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate?
The InChIKey is ARDHEKZOEKTOJQ-FARCUNLSSA-N. The full InChI is InChI=1S/C24H20O3/c1-2-7-22(26)27-21-15-13-17-9-4-6-11-19(17)24(21)23-18-10-5-3-8-16(18)12-14-20(23)25/h2-15,18,23,25H,1H3/b7-2+.
What are the key properties of [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate?
[1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-1,8a-dihydronaphthalen-1-yl)naphthalen-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 143882416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).