naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H14O4 — CID 19167121

IUPACnaphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Oc1cccc2ccccc12
InChIInChI=1S/C20H14O4/c21-20(11-9-14-8-10-18-19(12-14)23-13-22-18)24-17-7-3-5-15-4-1-2-6-16(15)17/h1-12H,13H2/b11-9+
InChIKeyJDDICLSLNBHECD-PKNBQFBNSA-N
MW318.33 g/mol
LogP4.19
Rot. Bonds3

About naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 19167121) has the molecular formula C20H14O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namenaphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID19167121
Molecular FormulaC20H14O4
Molecular Weight318.33 g/mol
Exact Mass318.09
IUPAC Namenaphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Oc1cccc2ccccc12
InChIInChI=1S/C20H14O4/c21-20(11-9-14-8-10-18-19(12-14)23-13-22-18)24-17-7-3-5-15-4-1-2-6-16(15)17/h1-12H,13H2/b11-9+
InChIKeyJDDICLSLNBHECD-PKNBQFBNSA-N
XLogP4.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 19167121) is naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCO2)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is JDDICLSLNBHECD-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H14O4/c21-20(11-9-14-8-10-18-19(12-14)23-13-22-18)24-17-7-3-5-15-4-1-2-6-16(15)17/h1-12H,13H2/b11-9+.
What are the key properties of naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 19167121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).