trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate

C15H13ClO3 — CID 134835064

IUPACtrideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
SMILES[2H]C([2H])([2H])OC(=O)/C=C(/Cl)c1c(OC)ccc2ccccc12
InChIInChI=1S/C15H13ClO3/c1-18-13-8-7-10-5-3-4-6-11(10)15(13)12(16)9-14(17)19-2/h3-9H,1-2H3/b12-9+/i2D3
InChIKeyFPAGWXVCYYQFFP-HQZSQGAQSA-N
MW279.74 g/mol
LogP3.60
Rot. Bonds4

About trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate

trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate (PubChem CID 134835064) has the molecular formula C15H13ClO3 and a molecular weight of 279.74 g/mol. Its IUPAC name is trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nametrideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
PubChem CID134835064
Molecular FormulaC15H13ClO3
Molecular Weight279.74 g/mol
Exact Mass279.07
IUPAC Nametrideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate
SMILES[2H]C([2H])([2H])OC(=O)/C=C(/Cl)c1c(OC)ccc2ccccc12
InChIInChI=1S/C15H13ClO3/c1-18-13-8-7-10-5-3-4-6-11(10)15(13)12(16)9-14(17)19-2/h3-9H,1-2H3/b12-9+/i2D3
InChIKeyFPAGWXVCYYQFFP-HQZSQGAQSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxynaphthalene-1-carbonyl chloride
CID 3016662
methyl (E)-4-(2-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550402
2-methoxy-N,N-dimethylnaphthalene-1-carboxamide
CID 23279235
2-chloro-2,2-difluoro-1-(2-methoxynaphthalen-1-yl)ethanone
CID 146007256
4-chloro-1-(2-methoxynaphthalen-1-yl)butan-1-one
CID 82051001
2-[(2-methoxynaphthalen-1-yl)amino]acetic acid
CID 66808022
[amino-(2-methoxynaphthalen-1-yl)methylidene]azanium
CID 6347163
2-methoxy-1-(2-methoxynaphthalen-1-yl)oxynaphthalene
CID 168858344
methyl 2-chloro-2-(2-methoxynaphthalen-1-yl)acetate
CID 62224921
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
1-(2-methoxynaphthalen-1-yl)but-3-en-2-one
CID 139940505
1-(2-methoxynaphthalen-1-yl)-2-propylpentan-1-one
CID 146007288

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate?
The IUPAC name of trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate (CID 134835064) is trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate.
What is the SMILES notation for trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate?
The canonical SMILES for trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate is [2H]C([2H])([2H])OC(=O)/C=C(/Cl)c1c(OC)ccc2ccccc12.
What is the InChIKey of trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate?
The InChIKey is FPAGWXVCYYQFFP-HQZSQGAQSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-18-13-8-7-10-5-3-4-6-11(10)15(13)12(16)9-14(17)19-2/h3-9H,1-2H3/b12-9+/i2D3.
What are the key properties of trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate?
trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate has a molecular weight of 279.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl (E)-3-chloro-3-(2-methoxynaphthalen-1-yl)prop-2-enoate is sourced from PubChem (CID 134835064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).