1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C30H35NO7 — CID 3442662

IUPAC1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C30H35NO7/c1-5-37-25-16-21(13-14-24(25)38-19-20-10-7-6-8-11-20)28(31-15-9-12-23(31)30(32)33)22-17-26(34-2)29(36-4)27(18-22)35-3/h6-8,10-11,13-14,16-18,23,28H,5,9,12,15,19H2,1-4H3,(H,32,33)
InChIKeyXIZUQBHDGUSZHW-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.33
Rot. Bonds12

About 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3442662) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3442662
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C30H35NO7/c1-5-37-25-16-21(13-14-24(25)38-19-20-10-7-6-8-11-20)28(31-15-9-12-23(31)30(32)33)22-17-26(34-2)29(36-4)27(18-22)35-3/h6-8,10-11,13-14,16-18,23,28H,5,9,12,15,19H2,1-4H3,(H,32,33)
InChIKeyXIZUQBHDGUSZHW-UHFFFAOYSA-N
XLogP5.33
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3442662) is 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1cc(C(c2cc(OC)c(OC)c(OC)c2)N2CCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XIZUQBHDGUSZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO7/c1-5-37-25-16-21(13-14-24(25)38-19-20-10-7-6-8-11-20)28(31-15-9-12-23(31)30(32)33)22-17-26(34-2)29(36-4)27(18-22)35-3/h6-8,10-11,13-14,16-18,23,28H,5,9,12,15,19H2,1-4H3,(H,32,33).
What are the key properties of 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 521.61 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3442662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).