(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

C22H23ClO6 — CID 7683917

IUPAC(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)OCc2cc(C(C)=O)ccc2OC)cc1OC
InChIInChI=1S/C22H23ClO6/c1-5-28-22-18(23)10-15(11-20(22)27-4)6-9-21(25)29-13-17-12-16(14(2)24)7-8-19(17)26-3/h6-12H,5,13H2,1-4H3/b9-6+
InChIKeyHJZQQOHNXDAGNH-RMKNXTFCSA-N
MW418.87 g/mol
LogP4.72
Rot. Bonds9

About (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate

(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 7683917) has the molecular formula C22H23ClO6 and a molecular weight of 418.87 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID7683917
Molecular FormulaC22H23ClO6
Molecular Weight418.87 g/mol
Exact Mass418.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCOc1c(Cl)cc(/C=C/C(=O)OCc2cc(C(C)=O)ccc2OC)cc1OC
InChIInChI=1S/C22H23ClO6/c1-5-28-22-18(23)10-15(11-20(22)27-4)6-9-21(25)29-13-17-12-16(14(2)24)7-8-19(17)26-3/h6-12H,5,13H2,1-4H3/b9-6+
InChIKeyHJZQQOHNXDAGNH-RMKNXTFCSA-N
XLogP4.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
(5-acetyl-2-methoxyphenyl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253721
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6087705
(5-acetyl-2-ethoxyphenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661007
(5-acetyl-2-methoxyphenyl)methyl 3-(3-methoxyphenyl)prop-2-enoate
CID 71954010
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683916
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(2-methoxy-5-methylphenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8935597
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683995
N'-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-4-ethoxybenzohydrazide
CID 9480415
[2-(3-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683997

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate (CID 7683917) is (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is CCOc1c(Cl)cc(/C=C/C(=O)OCc2cc(C(C)=O)ccc2OC)cc1OC.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is HJZQQOHNXDAGNH-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H23ClO6/c1-5-28-22-18(23)10-15(11-20(22)27-4)6-9-21(25)29-13-17-12-16(14(2)24)7-8-19(17)26-3/h6-12H,5,13H2,1-4H3/b9-6+.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate?
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 418.87 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7683917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).