but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine

C23H23IN2O5 — CID 66577547

IUPACbut-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2cc(I)ccc12)c1ccncc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19IN2O.C4H4O4/c1-21-10-9-18(14-7-11-22-12-8-14)23-19-4-2-3-15-13-16(20)5-6-17(15)19;5-3(6)1-2-4(7)8/h2-8,11-13,18,21H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNZFFQTKGXWNPBX-UHFFFAOYSA-N
MW534.35 g/mol
LogP4.28
Rot. Bonds8

About but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine

but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine (PubChem CID 66577547) has the molecular formula C23H23IN2O5 and a molecular weight of 534.35 g/mol. Its IUPAC name is but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine
PubChem CID66577547
Molecular FormulaC23H23IN2O5
Molecular Weight534.35 g/mol
Exact Mass534.07
IUPAC Namebut-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2cc(I)ccc12)c1ccncc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19IN2O.C4H4O4/c1-21-10-9-18(14-7-11-22-12-8-14)23-19-4-2-3-15-13-16(20)5-6-17(15)19;5-3(6)1-2-4(7)8/h2-8,11-13,18,21H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyNZFFQTKGXWNPBX-UHFFFAOYSA-N
XLogP4.28
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.35
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine?
The IUPAC name of but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine (CID 66577547) is but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine is CNCCC(Oc1cccc2cc(I)ccc12)c1ccncc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine?
The InChIKey is NZFFQTKGXWNPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O.C4H4O4/c1-21-10-9-18(14-7-11-22-12-8-14)23-19-4-2-3-15-13-16(20)5-6-17(15)19;5-3(6)1-2-4(7)8/h2-8,11-13,18,21H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine?
but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine has a molecular weight of 534.35 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(6-iodonaphthalen-1-yl)oxy-N-methyl-3-pyridin-4-ylpropan-1-amine is sourced from PubChem (CID 66577547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).