ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate

C14H18O4 — CID 170796404

IUPACethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(CO)c(OC)c1
InChIInChI=1S/C14H18O4/c1-3-18-14(16)6-4-5-11-7-8-12(10-15)13(9-11)17-2/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyPHYCMUIBNFMEFO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.15
Rot. Bonds6

About ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate

ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate (PubChem CID 170796404) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
PubChem CID170796404
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(CO)c(OC)c1
InChIInChI=1S/C14H18O4/c1-3-18-14(16)6-4-5-11-7-8-12(10-15)13(9-11)17-2/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyPHYCMUIBNFMEFO-UHFFFAOYSA-N
XLogP2.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl 2-(4-methanethioyl-2-methoxyphenyl)acetate
CID 23282572
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
benzyl N-[3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enyl]carbamate
CID 169471883
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
ethyl 4-isoquinolin-6-ylbut-3-enoate
CID 170796328
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate?
The IUPAC name of ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate (CID 170796404) is ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate.
What is the SMILES notation for ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate?
The canonical SMILES for ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate is CCOC(=O)CC=Cc1ccc(CO)c(OC)c1.
What is the InChIKey of ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate?
The InChIKey is PHYCMUIBNFMEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-14(16)6-4-5-11-7-8-12(10-15)13(9-11)17-2/h4-5,7-9,15H,3,6,10H2,1-2H3.
What are the key properties of ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate?
ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-enoate is sourced from PubChem (CID 170796404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).