methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate

C15H15ClO6 — CID 70194043

IUPACmethyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(/Oc1ccc(Cl)cc1/C=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C15H15ClO6/c1-19-9-13(15(18)21-3)22-12-6-5-11(16)8-10(12)4-7-14(17)20-2/h4-9H,1-3H3/b7-4+,13-9+
InChIKeyPCPLMNYSOISURW-OPKWQOENSA-N
MW326.73 g/mol
LogP2.57
Rot. Bonds6

About methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate

methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate (PubChem CID 70194043) has the molecular formula C15H15ClO6 and a molecular weight of 326.73 g/mol. Its IUPAC name is methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
PubChem CID70194043
Molecular FormulaC15H15ClO6
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Namemethyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
SMILESCO/C=C(/Oc1ccc(Cl)cc1/C=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C15H15ClO6/c1-19-9-13(15(18)21-3)22-12-6-5-11(16)8-10(12)4-7-14(17)20-2/h4-9H,1-3H3/b7-4+,13-9+
InChIKeyPCPLMNYSOISURW-OPKWQOENSA-N
XLogP2.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
CID 54127398
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
CID 70193187
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate (CID 70194043) is methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate is CO/C=C(/Oc1ccc(Cl)cc1/C=C/C(=O)OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate?
The InChIKey is PCPLMNYSOISURW-OPKWQOENSA-N. The full InChI is InChI=1S/C15H15ClO6/c1-19-9-13(15(18)21-3)22-12-6-5-11(16)8-10(12)4-7-14(17)20-2/h4-9H,1-3H3/b7-4+,13-9+.
What are the key properties of methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate?
methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate has a molecular weight of 326.73 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 70194043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).