2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate

C19H16ClO6- — CID 9448861

IUPAC2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOc1cc(/C=C/C(=O)c2cccc(OCC(=O)[O-])c2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClO6/c1-24-17-9-12(8-15(20)19(17)25-2)6-7-16(21)13-4-3-5-14(10-13)26-11-18(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b7-6+
InChIKeyLUNSPPSDRMNAQE-VOTSOKGWSA-M
MW375.78 g/mol
LogP2.38
Rot. Bonds8

About 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate

2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate (PubChem CID 9448861) has the molecular formula C19H16ClO6- and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
PubChem CID9448861
Molecular FormulaC19H16ClO6-
Molecular Weight375.78 g/mol
Exact Mass375.06
IUPAC Name2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
SMILESCOc1cc(/C=C/C(=O)c2cccc(OCC(=O)[O-])c2)cc(Cl)c1OC
InChIInChI=1S/C19H17ClO6/c1-24-17-9-12(8-15(20)19(17)25-2)6-7-16(21)13-4-3-5-14(10-13)26-11-18(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b7-6+
InChIKeyLUNSPPSDRMNAQE-VOTSOKGWSA-M
XLogP2.38
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate with MolForge

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Related Compounds

3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
2-[3-[3-(2,3,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 146315478
2-[3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727469
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155779696
3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
CID 155779691
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate (CID 9448861) is 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate is COc1cc(/C=C/C(=O)c2cccc(OCC(=O)[O-])c2)cc(Cl)c1OC.
What is the InChIKey of 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is LUNSPPSDRMNAQE-VOTSOKGWSA-M. The full InChI is InChI=1S/C19H17ClO6/c1-24-17-9-12(8-15(20)19(17)25-2)6-7-16(21)13-4-3-5-14(10-13)26-11-18(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b7-6+.
What are the key properties of 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate?
2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 375.78 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 9448861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).