N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide

C20H21ClN2O3 — CID 144549755

IUPACN-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide
SMILESC=C[C@@H](/C=C/c1ccc(Oc2cc(OC)ccc2Cl)nc1)NC(=O)CC
InChIInChI=1S/C20H21ClN2O3/c1-4-15(23-19(24)5-2)8-6-14-7-11-20(22-13-14)26-18-12-16(25-3)9-10-17(18)21/h4,6-13,15H,1,5H2,2-3H3,(H,23,24)/b8-6+/t15-/m0/s1
InChIKeyADCDRYNTXRDPJP-VFADXPBXSA-N
MW372.85 g/mol
LogP4.63
Rot. Bonds8

About N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide

N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide (PubChem CID 144549755) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide.

Molecular Properties

Compound NameN-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide
PubChem CID144549755
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC NameN-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide
SMILESC=C[C@@H](/C=C/c1ccc(Oc2cc(OC)ccc2Cl)nc1)NC(=O)CC
InChIInChI=1S/C20H21ClN2O3/c1-4-15(23-19(24)5-2)8-6-14-7-11-20(22-13-14)26-18-12-16(25-3)9-10-17(18)21/h4,6-13,15H,1,5H2,2-3H3,(H,23,24)/b8-6+/t15-/m0/s1
InChIKeyADCDRYNTXRDPJP-VFADXPBXSA-N
XLogP4.63
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide?
The IUPAC name of N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide (CID 144549755) is N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide.
What is the SMILES notation for N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide?
The canonical SMILES for N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide is C=C[C@@H](/C=C/c1ccc(Oc2cc(OC)ccc2Cl)nc1)NC(=O)CC.
What is the InChIKey of N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide?
The InChIKey is ADCDRYNTXRDPJP-VFADXPBXSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-4-15(23-19(24)5-2)8-6-14-7-11-20(22-13-14)26-18-12-16(25-3)9-10-17(18)21/h4,6-13,15H,1,5H2,2-3H3,(H,23,24)/b8-6+/t15-/m0/s1.
What are the key properties of N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide?
N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide has a molecular weight of 372.85 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3S)-1-[6-(2-chloro-5-methoxyphenoxy)-3-pyridinyl]penta-1,4-dien-3-yl]propanamide is sourced from PubChem (CID 144549755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).