ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate

C21H24O5 — CID 141145499

IUPACethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(OCc2ccc(OCC)cc2)c(CO)c1
InChIInChI=1S/C21H24O5/c1-3-24-19-9-5-17(6-10-19)15-26-20-11-7-16(13-18(20)14-22)8-12-21(23)25-4-2/h5-13,22H,3-4,14-15H2,1-2H3
InChIKeySFQCPANWNGNMKT-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.73
Rot. Bonds9

About ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate

ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 141145499) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID141145499
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Nameethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(OCc2ccc(OCC)cc2)c(CO)c1
InChIInChI=1S/C21H24O5/c1-3-24-19-9-5-17(6-10-19)15-26-20-11-7-16(13-18(20)14-22)8-12-21(23)25-4-2/h5-13,22H,3-4,14-15H2,1-2H3
InChIKeySFQCPANWNGNMKT-UHFFFAOYSA-N
XLogP3.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]prop-2-enoate
CID 141145497
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 141140358
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate (CID 141145499) is ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(OCc2ccc(OCC)cc2)c(CO)c1.
What is the InChIKey of ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is SFQCPANWNGNMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-3-24-19-9-5-17(6-10-19)15-26-20-11-7-16(13-18(20)14-22)8-12-21(23)25-4-2/h5-13,22H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate?
ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(4-ethoxyphenyl)methoxy]-3-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 141145499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).