2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid

C33H34N2O5 — CID 142785820

IUPAC2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OCC)c(CNCCC(=O)c3ccccc3)c2)cn1
InChIInChI=1S/C33H34N2O5/c1-3-39-31-14-10-23(19-33(37)38)18-29(31)28-13-11-25(26-12-15-32(35-22-26)40-4-2)20-27(28)21-34-17-16-30(36)24-8-6-5-7-9-24/h5-15,18,20,22,34H,3-4,16-17,19,21H2,1-2H3,(H,37,38)
InChIKeyILKZKCZQDRODLV-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.20
Rot. Bonds14

About 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid

2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid (PubChem CID 142785820) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
PubChem CID142785820
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OCC)c(CNCCC(=O)c3ccccc3)c2)cn1
InChIInChI=1S/C33H34N2O5/c1-3-39-31-14-10-23(19-33(37)38)18-29(31)28-13-11-25(26-12-15-32(35-22-26)40-4-2)20-27(28)21-34-17-16-30(36)24-8-6-5-7-9-24/h5-15,18,20,22,34H,3-4,16-17,19,21H2,1-2H3,(H,37,38)
InChIKeyILKZKCZQDRODLV-UHFFFAOYSA-N
XLogP6.20
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607898
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(6-ethoxy-3-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607840
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607044
ethyl 2-[3-[4-(6-ethoxy-3-pyridinyl)-2-formylphenyl]-4-methoxyphenyl]acetate
CID 58149023
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258
2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 68632775
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782
ethyl 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetate
CID 66607227
sodium 2-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-6-(6-ethoxy-3-pyridinyl)-4-methoxy-3-phenylphenyl]acetate
CID 87216020
3-[[4-(5-isocyano-3-phenyl-2-pyridinyl)phenyl]methylamino]-1-phenylpropan-1-one
CID 58758706
benzyl 3-[[5-carboxyoxy-2-[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]phenyl]methylamino]propanoate
CID 118619870

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid (CID 142785820) is 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid is CCOc1ccc(-c2ccc(-c3cc(CC(=O)O)ccc3OCC)c(CNCCC(=O)c3ccccc3)c2)cn1.
What is the InChIKey of 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is ILKZKCZQDRODLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-3-39-31-14-10-23(19-33(37)38)18-29(31)28-13-11-25(26-12-15-32(35-22-26)40-4-2)20-27(28)21-34-17-16-30(36)24-8-6-5-7-9-24/h5-15,18,20,22,34H,3-4,16-17,19,21H2,1-2H3,(H,37,38).
What are the key properties of 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid?
2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 538.64 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethoxy-3-[4-(6-ethoxy-3-pyridinyl)-2-[[(3-oxo-3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 142785820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).