1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C24H30ClNO6 — CID 4038011

IUPAC1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C24H30ClNO6/c1-5-32-19-10-9-16(25)14-17(19)22(26-11-7-6-8-18(26)24(27)28)15-12-20(29-2)23(31-4)21(13-15)30-3/h9-10,12-14,18,22H,5-8,11H2,1-4H3,(H,27,28)
InChIKeyCUYFGFOKQHCRDQ-UHFFFAOYSA-N
MW463.96 g/mol
LogP4.79
Rot. Bonds9

About 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4038011) has the molecular formula C24H30ClNO6 and a molecular weight of 463.96 g/mol. Its IUPAC name is 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4038011
Molecular FormulaC24H30ClNO6
Molecular Weight463.96 g/mol
Exact Mass463.18
IUPAC Name1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Cl)cc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C24H30ClNO6/c1-5-32-19-10-9-16(25)14-17(19)22(26-11-7-6-8-18(26)24(27)28)15-12-20(29-2)23(31-4)21(13-15)30-3/h9-10,12-14,18,22H,5-8,11H2,1-4H3,(H,27,28)
InChIKeyCUYFGFOKQHCRDQ-UHFFFAOYSA-N
XLogP4.79
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3659958
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(2,4-dichlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3910221
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 4241257
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
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-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4038011) is 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(Cl)cc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is CUYFGFOKQHCRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO6/c1-5-32-19-10-9-16(25)14-17(19)22(26-11-7-6-8-18(26)24(27)28)15-12-20(29-2)23(31-4)21(13-15)30-3/h9-10,12-14,18,22H,5-8,11H2,1-4H3,(H,27,28).
What are the key properties of 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 463.96 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4038011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).