methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate

C20H18O8 — CID 71497029

IUPACmethyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
SMILESCOC(=O)/C(=C/c1cccc(OC(C)=O)c1)Oc1cccc(C(=O)OC)c1O
InChIInChI=1S/C20H18O8/c1-12(21)27-14-7-4-6-13(10-14)11-17(20(24)26-3)28-16-9-5-8-15(18(16)22)19(23)25-2/h4-11,22H,1-3H3/b17-11-
InChIKeyAQHIJCMPJAIXJC-BOPFTXTBSA-N
MW386.36 g/mol
LogP2.70
Rot. Bonds6

About methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate

methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate (PubChem CID 71497029) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
PubChem CID71497029
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Namemethyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate
SMILESCOC(=O)/C(=C/c1cccc(OC(C)=O)c1)Oc1cccc(C(=O)OC)c1O
InChIInChI=1S/C20H18O8/c1-12(21)27-14-7-4-6-13(10-14)11-17(20(24)26-3)28-16-9-5-8-15(18(16)22)19(23)25-2/h4-11,22H,1-3H3/b17-11-
InChIKeyAQHIJCMPJAIXJC-BOPFTXTBSA-N
XLogP2.70
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
The IUPAC name of methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate (CID 71497029) is methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate is COC(=O)/C(=C/c1cccc(OC(C)=O)c1)Oc1cccc(C(=O)OC)c1O.
What is the InChIKey of methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
The InChIKey is AQHIJCMPJAIXJC-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18O8/c1-12(21)27-14-7-4-6-13(10-14)11-17(20(24)26-3)28-16-9-5-8-15(18(16)22)19(23)25-2/h4-11,22H,1-3H3/b17-11-.
What are the key properties of methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate?
methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate has a molecular weight of 386.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-1-(3-acetyloxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-2-hydroxybenzoate is sourced from PubChem (CID 71497029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).