4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

C28H30N2O3 — CID 66987405

IUPAC4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C(/CNC2CCN(C3CC3)C2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C28H30N2O3/c31-28(32)23-10-8-20(9-11-23)16-21(17-29-24-14-15-30(18-24)25-12-13-25)19-33-27-7-3-5-22-4-1-2-6-26(22)27/h1-11,16,24-25,29H,12-15,17-19H2,(H,31,32)/b21-16-
InChIKeyWEPUGTHVPKZROA-PGMHBOJBSA-N
MW442.56 g/mol
LogP4.83
Rot. Bonds9

About 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid

4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (PubChem CID 66987405) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
PubChem CID66987405
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C(/CNC2CCN(C3CC3)C2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C28H30N2O3/c31-28(32)23-10-8-20(9-11-23)16-21(17-29-24-14-15-30(18-24)25-12-13-25)19-33-27-7-3-5-22-4-1-2-6-26(22)27/h1-11,16,24-25,29H,12-15,17-19H2,(H,31,32)/b21-16-
InChIKeyWEPUGTHVPKZROA-PGMHBOJBSA-N
XLogP4.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid (CID 66987405) is 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C(/CNC2CCN(C3CC3)C2)COc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
The InChIKey is WEPUGTHVPKZROA-PGMHBOJBSA-N. The full InChI is InChI=1S/C28H30N2O3/c31-28(32)23-10-8-20(9-11-23)16-21(17-29-24-14-15-30(18-24)25-12-13-25)19-33-27-7-3-5-22-4-1-2-6-26(22)27/h1-11,16,24-25,29H,12-15,17-19H2,(H,31,32)/b21-16-.
What are the key properties of 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid?
4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 66987405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).