methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate

C19H20O4 — CID 71812562

IUPACmethyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
SMILESCCCCOC(=O)/C=C/c1ccc2ccccc2c1C(=O)OC
InChIInChI=1S/C19H20O4/c1-3-4-13-23-17(20)12-11-15-10-9-14-7-5-6-8-16(14)18(15)19(21)22-2/h5-12H,3-4,13H2,1-2H3/b12-11+
InChIKeyBHWNEZRYJRZLNE-VAWYXSNFSA-N
MW312.37 g/mol
LogP3.98
Rot. Bonds6

About methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate

methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate (PubChem CID 71812562) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
PubChem CID71812562
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Namemethyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
SMILESCCCCOC(=O)/C=C/c1ccc2ccccc2c1C(=O)OC
InChIInChI=1S/C19H20O4/c1-3-4-13-23-17(20)12-11-15-10-9-14-7-5-6-8-16(14)18(15)19(21)22-2/h5-12H,3-4,13H2,1-2H3/b12-11+
InChIKeyBHWNEZRYJRZLNE-VAWYXSNFSA-N
XLogP3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
6-O-butyl 1-O-ethyl (2Z,4E)-3-(2-methoxynaphthalen-1-yl)hexa-2,4-dienedioate
CID 101444897
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
butyl (E)-3-[2-(phenylcarbamoyl)phenyl]prop-2-enoate
CID 135014575
butyl 3-[2-(dihydroxymethyl)phenyl]prop-2-enoate
CID 174613313
butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
CID 126641501
butyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807759
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
butyl (E)-3-(3-methylquinolin-2-yl)prop-2-enoate
CID 101493047
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 132534074

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate (CID 71812562) is methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate is CCCCOC(=O)/C=C/c1ccc2ccccc2c1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate?
The InChIKey is BHWNEZRYJRZLNE-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H20O4/c1-3-4-13-23-17(20)12-11-15-10-9-14-7-5-6-8-16(14)18(15)19(21)22-2/h5-12H,3-4,13H2,1-2H3/b12-11+.
What are the key properties of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate?
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate is sourced from PubChem (CID 71812562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).