1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C21H23Cl2NO4 — CID 3910221

IUPAC1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H23Cl2NO4/c1-3-28-18-9-6-13(11-19(18)27-2)20(15-8-7-14(22)12-16(15)23)24-10-4-5-17(24)21(25)26/h6-9,11-12,17,20H,3-5,10H2,1-2H3,(H,25,26)
InChIKeyBFBPLMSUEDLJEG-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.04
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3910221) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3910221
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H23Cl2NO4/c1-3-28-18-9-6-13(11-19(18)27-2)20(15-8-7-14(22)12-16(15)23)24-10-4-5-17(24)21(25)26/h6-9,11-12,17,20H,3-5,10H2,1-2H3,(H,25,26)
InChIKeyBFBPLMSUEDLJEG-UHFFFAOYSA-N
XLogP5.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402821
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3910221) is 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccc(Cl)cc2Cl)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BFBPLMSUEDLJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO4/c1-3-28-18-9-6-13(11-19(18)27-2)20(15-8-7-14(22)12-16(15)23)24-10-4-5-17(24)21(25)26/h6-9,11-12,17,20H,3-5,10H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 424.32 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3910221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).