ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate

C21H22O6 — CID 72966722

IUPACethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Oc2cc(C=CC(=O)OC)ccc2O)cc1
InChIInChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3
InChIKeyRPIFZBLUZMLYHZ-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.87
Rot. Bonds8

About ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate

ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate (PubChem CID 72966722) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
PubChem CID72966722
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Nameethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(Oc2cc(C=CC(=O)OC)ccc2O)cc1
InChIInChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3
InChIKeyRPIFZBLUZMLYHZ-UHFFFAOYSA-N
XLogP3.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[2-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]phenyl]propanoate
CID 11152473
(4-methoxyphenyl)methyl 3-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxyphenyl]propanoate
CID 54180163
ethyl 3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 10867928
ethyl 3-(4-naphthalen-2-yloxyphenyl)propanoate
CID 10829517
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
ethyl 3-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoylamino]phenyl]propanoate
CID 91944148
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
(4-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551665
ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]prop-2-enoate
CID 66907011
ethyl 3-[4-[5-(3-hydroxypropyl)-2-methoxyphenoxy]phenyl]propanoate
CID 71497129
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate (CID 72966722) is ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(Oc2cc(C=CC(=O)OC)ccc2O)cc1.
What is the InChIKey of ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate?
The InChIKey is RPIFZBLUZMLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-3-26-21(24)13-7-15-4-9-17(10-5-15)27-19-14-16(6-11-18(19)22)8-12-20(23)25-2/h4-6,8-12,14,22H,3,7,13H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate?
ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate has a molecular weight of 370.40 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 72966722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).