2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C20H20ClNO5 — CID 8827269

IUPAC2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Cl)c1O
InChIInChI=1S/C20H20ClNO5/c1-22(2)19(24)12-27-15-7-5-14(6-8-15)17(23)9-4-13-10-16(21)20(25)18(11-13)26-3/h4-11,25H,12H2,1-3H3/b9-4+
InChIKeyOXKAAXSCAGUBCQ-RUDMXATFSA-N
MW389.84 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 8827269) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID8827269
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Cl)c1O
InChIInChI=1S/C20H20ClNO5/c1-22(2)19(24)12-27-15-7-5-14(6-8-15)17(23)9-4-13-10-16(21)20(25)18(11-13)26-3/h4-11,25H,12H2,1-3H3/b9-4+
InChIKeyOXKAAXSCAGUBCQ-RUDMXATFSA-N
XLogP3.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
2-[4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 9447495
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 8832803
4-[(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)prop-2-enoyl]benzonitrile
CID 6214897
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827264
2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 8827269) is 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc(Cl)c1O.
What is the InChIKey of 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is OXKAAXSCAGUBCQ-RUDMXATFSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-22(2)19(24)12-27-15-7-5-14(6-8-15)17(23)9-4-13-10-16(21)20(25)18(11-13)26-3/h4-11,25H,12H2,1-3H3/b9-4+.
What are the key properties of 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 389.84 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 8827269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).