(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one

C21H20O2 — CID 145023542

IUPAC(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one
SMILESCCOC1=CC(C(=O)/C=C/c2ccc3ccccc3c2)=CCC1
InChIInChI=1S/C21H20O2/c1-2-23-20-9-5-8-19(15-20)21(22)13-11-16-10-12-17-6-3-4-7-18(17)14-16/h3-4,6-8,10-15H,2,5,9H2,1H3/b13-11+
InChIKeyLDIKPJLQZNZNKE-ACCUITESSA-N
MW304.39 g/mol
LogP5.06
Rot. Bonds5

About (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 145023542) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one
PubChem CID145023542
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one
SMILESCCOC1=CC(C(=O)/C=C/c2ccc3ccccc3c2)=CCC1
InChIInChI=1S/C21H20O2/c1-2-23-20-9-5-8-19(15-20)21(22)13-11-16-10-12-17-6-3-4-7-18(17)14-16/h3-4,6-8,10-15H,2,5,9H2,1H3/b13-11+
InChIKeyLDIKPJLQZNZNKE-ACCUITESSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-dinaphthalen-2-ylhepta-1,6-diene-3,5-dione
CID 86098447
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CID 10939059
1-(2-methoxyphenyl)-3-naphthalen-2-ylprop-2-en-1-one
CID 140808569
(E)-3-(4-ethylphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 19561296
(E)-3-(6-hydroxynaphthalen-2-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 89077412
(Z)-1-naphthalen-2-yl-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 92908632
3-naphthalen-2-yl-1-(2-phenylmethoxyphenyl)prop-2-en-1-one
CID 563789
1-naphthalen-2-yl-3-[3-(3-naphthalen-2-yl-3-oxoprop-1-enyl)phenyl]prop-2-en-1-one
CID 5009926
(E)-1-(4-ethoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 11833608
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
2-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenoxy]acetate
CID 7991083
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one (CID 145023542) is (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one is CCOC1=CC(C(=O)/C=C/c2ccc3ccccc3c2)=CCC1.
What is the InChIKey of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is LDIKPJLQZNZNKE-ACCUITESSA-N. The full InChI is InChI=1S/C21H20O2/c1-2-23-20-9-5-8-19(15-20)21(22)13-11-16-10-12-17-6-3-4-7-18(17)14-16/h3-4,6-8,10-15H,2,5,9H2,1H3/b13-11+.
What are the key properties of (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one?
(E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 304.39 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-ethoxycyclohexa-1,5-dien-1-yl)-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 145023542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).