[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate

C20H19ClO7 — CID 36832071

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2cc(Cl)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H19ClO7/c1-24-16-9-12(6-8-18(22)26-3)5-7-15(16)28-20(23)13-10-14(21)19(27-4)17(11-13)25-2/h5-11H,1-4H3/b8-6+
InChIKeyBFTWCBOPDFZZPN-SOFGYWHQSA-N
MW406.82 g/mol
LogP3.77
Rot. Bonds7

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 36832071) has the molecular formula C20H19ClO7 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID36832071
Molecular FormulaC20H19ClO7
Molecular Weight406.82 g/mol
Exact Mass406.08
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2cc(Cl)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H19ClO7/c1-24-16-9-12(6-8-18(22)26-3)5-7-15(16)28-20(23)13-10-14(21)19(27-4)17(11-13)25-2/h5-11H,1-4H3/b8-6+
InChIKeyBFTWCBOPDFZZPN-SOFGYWHQSA-N
XLogP3.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 24651976
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)benzoate
CID 36828339
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 91690018
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 36835053
methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate (CID 36832071) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate is COC(=O)/C=C/c1ccc(OC(=O)c2cc(Cl)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is BFTWCBOPDFZZPN-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H19ClO7/c1-24-16-9-12(6-8-18(22)26-3)5-7-15(16)28-20(23)13-10-14(21)19(27-4)17(11-13)25-2/h5-11H,1-4H3/b8-6+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 406.82 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 36832071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).