methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate

C21H18O4 — CID 134836082

IUPACmethyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccccc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H18O4/c1-14(21(23)24-2)20(22)18-9-5-6-10-19(18)25-17-12-11-15-7-3-4-8-16(15)13-17/h3-13,20,22H,1H2,2H3
InChIKeyYIYLMCOTQWQQAJ-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.39
Rot. Bonds5

About methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate

methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate (PubChem CID 134836082) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
PubChem CID134836082
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namemethyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1ccccc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H18O4/c1-14(21(23)24-2)20(22)18-9-5-6-10-19(18)25-17-12-11-15-7-3-4-8-16(15)13-17/h3-13,20,22H,1H2,2H3
InChIKeyYIYLMCOTQWQQAJ-UHFFFAOYSA-N
XLogP4.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-bromonaphthalen-2-yl)-hydroxymethyl]prop-2-enoate
CID 102442417
methyl 2-[(4-methoxyanilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166436763
methyl 2-[(N-(4-methoxyphenyl)anilino)-naphthalen-2-ylmethyl]prop-2-enoate
CID 166440554
methyl 2-[[2-chloro-6-(methanesulfonamido)-7-phenoxyquinolin-3-yl]-hydroxymethyl]prop-2-enoate
CID 56964528
(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-naphthalen-2-yloxypropanamide
CID 29459815
ethane;ethanol;methane;2-methylpropane;2-naphthalen-2-yloxynaphthalene
CID 161131721
methyl 2-[hydroxy-[3-[3-(1-hydroxy-2-methoxycarbonylprop-2-enyl)phenyl]phenyl]methyl]prop-2-enoate
CID 15040466
methyl 3-hydroxy-2,2-dimethyl-3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 52951685
methyl 2-methylprop-2-enoate;pentacene
CID 159710658
methyl 2-[(5-chloro-2-phenylmethoxyphenyl)-hydroxymethyl]prop-2-enoate
CID 11461735
methyl (3S)-2-methylidene-5-naphthalen-2-yl-3-phenylpent-4-ynoate
CID 132537048
N-(3-naphthalen-2-yloxyphenyl)acetamide
CID 71156920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate (CID 134836082) is methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1ccccc1Oc1ccc2ccccc2c1.
What is the InChIKey of methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate?
The InChIKey is YIYLMCOTQWQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-14(21(23)24-2)20(22)18-9-5-6-10-19(18)25-17-12-11-15-7-3-4-8-16(15)13-17/h3-13,20,22H,1H2,2H3.
What are the key properties of methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate?
methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-(2-naphthalen-2-yloxyphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 134836082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).