methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate

C15H13BrO3 — CID 102442417

IUPACmethyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc2ccccc2cc1Br
InChIInChI=1S/C15H13BrO3/c1-9(15(18)19-2)14(17)12-7-10-5-3-4-6-11(10)8-13(12)16/h3-8,14,17H,1H2,2H3
InChIKeyCUTBGCNAHFNRNL-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.36
Rot. Bonds3

About methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate

methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate (PubChem CID 102442417) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
PubChem CID102442417
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Namemethyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc2ccccc2cc1Br
InChIInChI=1S/C15H13BrO3/c1-9(15(18)19-2)14(17)12-7-10-5-3-4-6-11(10)8-13(12)16/h3-8,14,17H,1H2,2H3
InChIKeyCUTBGCNAHFNRNL-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
CID 134836082
methyl 2-[(3-bromo-2-pyridinyl)-hydroxymethyl]prop-2-enoate
CID 3786535
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
methyl 2-methylprop-2-enoate;pentacene
CID 159710658
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
CID 154662033
CID 154662033
methyl 2-[hydroxy-(1-prop-2-enylindol-2-yl)methyl]prop-2-enoate
CID 162408594
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate
CID 11461735
methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
CID 56964528

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate (CID 102442417) is methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cc2ccccc2cc1Br.
What is the InChIKey of methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate?
The InChIKey is CUTBGCNAHFNRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-9(15(18)19-2)14(17)12-7-10-5-3-4-6-11(10)8-13(12)16/h3-8,14,17H,1H2,2H3.
What are the key properties of methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate has a molecular weight of 321.17 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 102442417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).