2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid

C33H34N2O5 — CID 58148943

IUPAC2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)Cc3ccccc3)c2)cn1
InChIInChI=1S/C33H34N2O5/c1-4-35(32(36)18-23-9-7-6-8-10-23)22-27-20-25(26-13-16-31(34-21-26)40-5-2)12-14-28(27)29-17-24(19-33(37)38)11-15-30(29)39-3/h6-17,20-21H,4-5,18-19,22H2,1-3H3,(H,37,38)
InChIKeyPMJHKXOXIVVOGR-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.04
Rot. Bonds12

About 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid

2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 58148943) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid
PubChem CID58148943
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)Cc3ccccc3)c2)cn1
InChIInChI=1S/C33H34N2O5/c1-4-35(32(36)18-23-9-7-6-8-10-23)22-27-20-25(26-13-16-31(34-21-26)40-5-2)12-14-28(27)29-17-24(19-33(37)38)11-15-30(29)39-3/h6-17,20-21H,4-5,18-19,22H2,1-3H3,(H,37,38)
InChIKeyPMJHKXOXIVVOGR-UHFFFAOYSA-N
XLogP6.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid (CID 58148943) is 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid is CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OC)c(CN(CC)C(=O)Cc3ccccc3)c2)cn1.
What is the InChIKey of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is PMJHKXOXIVVOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-4-35(32(36)18-23-9-7-6-8-10-23)22-27-20-25(26-13-16-31(34-21-26)40-5-2)12-14-28(27)29-17-24(19-33(37)38)11-15-30(29)39-3/h6-17,20-21H,4-5,18-19,22H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 538.64 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-[[ethyl-(2-phenylacetyl)amino]methyl]phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 58148943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).