methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate

C19H15ClO6 — CID 8857479

IUPACmethyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H15ClO6/c1-23-19(22)14-5-2-12(3-6-14)4-7-17(21)24-10-13-8-15(20)18-16(9-13)25-11-26-18/h2-9H,10-11H2,1H3/b7-4+
InChIKeyKUAFVJRWECDJFZ-QPJJXVBHSA-N
MW374.78 g/mol
LogP3.61
Rot. Bonds5

About methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 8857479) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID8857479
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Namemethyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1
InChIInChI=1S/C19H15ClO6/c1-23-19(22)14-5-2-12(3-6-14)4-7-17(21)24-10-13-8-15(20)18-16(9-13)25-11-26-18/h2-9H,10-11H2,1H3/b7-4+
InChIKeyKUAFVJRWECDJFZ-QPJJXVBHSA-N
XLogP3.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8661183
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7630611
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 18273767
ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
CID 27902598
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
oxan-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865635
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661007
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate (CID 8857479) is methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is KUAFVJRWECDJFZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-23-19(22)14-5-2-12(3-6-14)4-7-17(21)24-10-13-8-15(20)18-16(9-13)25-11-26-18/h2-9H,10-11H2,1H3/b7-4+.
What are the key properties of methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 374.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8857479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).