2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C19H18ClNO3 — CID 7945660

IUPAC2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO3/c1-21(2)19(23)13-24-17-10-6-15(7-11-17)18(22)12-5-14-3-8-16(20)9-4-14/h3-12H,13H2,1-2H3/b12-5+
InChIKeyNENJAZQPVPYXAB-LFYBBSHMSA-N
MW343.81 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 7945660) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID7945660
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO3/c1-21(2)19(23)13-24-17-10-6-15(7-11-17)18(22)12-5-14-3-8-16(20)9-4-14/h3-12H,13H2,1-2H3/b12-5+
InChIKeyNENJAZQPVPYXAB-LFYBBSHMSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8684788
2-[4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827269
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
2-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8684769
N,N-dimethyl-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 9033760
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
2-[4-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 71903104
N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 7945660) is 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is NENJAZQPVPYXAB-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-21(2)19(23)13-24-17-10-6-15(7-11-17)18(22)12-5-14-3-8-16(20)9-4-14/h3-12H,13H2,1-2H3/b12-5+.
What are the key properties of 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 343.81 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 7945660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).