ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate

C20H21Cl2NO5 — CID 12854005

IUPACethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN(C)C)c2)c(Cl)c1Cl
InChIInChI=1S/C20H21Cl2NO5/c1-4-27-17(25)11-28-16-8-6-14(18(21)19(16)22)20(26)12-5-7-15(24)13(9-12)10-23(2)3/h5-9,24H,4,10-11H2,1-3H3
InChIKeyKXVGJDPIJCJCFK-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.93
Rot. Bonds8

About ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate

ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate (PubChem CID 12854005) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
PubChem CID12854005
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Nameethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN(C)C)c2)c(Cl)c1Cl
InChIInChI=1S/C20H21Cl2NO5/c1-4-27-17(25)11-28-16-8-6-14(18(21)19(16)22)20(26)12-5-7-15(24)13(9-12)10-23(2)3/h5-9,24H,4,10-11H2,1-3H3
InChIKeyKXVGJDPIJCJCFK-UHFFFAOYSA-N
XLogP3.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[5-[2,3-dichloro-4-(2-ethoxy-2-oxoethoxy)benzoyl]-2-hydroxyphenyl]methyl-trimethylazanium
CID 13408964
ethyl 2-[2,3-dichloro-4-(2-oxo-3,4-dihydro-1,3-benzoxazine-6-carbonyl)phenoxy]acetate
CID 13409014
ethyl 2-[2-(4-chlorobenzoyl)-4-ethylphenoxy]acetate
CID 54226041
ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
CID 169438211
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
ethyl 2-[4-chloro-2-(3-fluorobenzoyl)phenoxy]acetate
CID 58962617
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]acetate
CID 23596859
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetic acid;ethyl 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]acetate
CID 161411861
2-[2,3-dichloro-4-[4-hydroxy-3,5-bis(piperidin-1-ylmethyl)benzoyl]phenoxy]acetic acid
CID 12854033

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate (CID 12854005) is ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN(C)C)c2)c(Cl)c1Cl.
What is the InChIKey of ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate?
The InChIKey is KXVGJDPIJCJCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-4-27-17(25)11-28-16-8-6-14(18(21)19(16)22)20(26)12-5-7-15(24)13(9-12)10-23(2)3/h5-9,24H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate?
ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate has a molecular weight of 426.30 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dichloro-4-[3-[(dimethylamino)methyl]-4-hydroxybenzoyl]phenoxy]acetate is sourced from PubChem (CID 12854005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).