pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate

C20H23NO3 — CID 163782378

IUPACpentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate
SMILESCCCC(C)OC(=O)/C=C\c1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C20H23NO3/c1-3-7-16(2)24-20(22)13-11-18-10-12-19(14-21-18)23-15-17-8-5-4-6-9-17/h4-6,8-14,16H,3,7,15H2,1-2H3/b13-11-
InChIKeyMPQNKLSPKPJFES-QBFSEMIESA-N
MW325.41 g/mol
LogP4.41
Rot. Bonds8

About pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate

pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate (PubChem CID 163782378) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namepentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate
PubChem CID163782378
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namepentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate
SMILESCCCC(C)OC(=O)/C=C\c1ccc(OCc2ccccc2)cn1
InChIInChI=1S/C20H23NO3/c1-3-7-16(2)24-20(22)13-11-18-10-12-19(14-21-18)23-15-17-8-5-4-6-9-17/h4-6,8-14,16H,3,7,15H2,1-2H3/b13-11-
InChIKeyMPQNKLSPKPJFES-QBFSEMIESA-N
XLogP4.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 129315372
3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoic acid
CID 79800407
3-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79800410
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
(2R)-2-[[6-[(E)-2-phenylethenyl]-3-pyridinyl]oxy]pentanoic acid
CID 129452128
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2S)-pentan-2-yl]carbamic acid
CID 138473113
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl]-[(2R)-pentan-2-yl]carbamic acid
CID 155069323
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55526389
1-(4-phenylmethoxyphenoxy)propan-2-yl acetate
CID 54480267

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate?
The IUPAC name of pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate (CID 163782378) is pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate?
The canonical SMILES for pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate is CCCC(C)OC(=O)/C=C\c1ccc(OCc2ccccc2)cn1.
What is the InChIKey of pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate?
The InChIKey is MPQNKLSPKPJFES-QBFSEMIESA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-7-16(2)24-20(22)13-11-18-10-12-19(14-21-18)23-15-17-8-5-4-6-9-17/h4-6,8-14,16H,3,7,15H2,1-2H3/b13-11-.
What are the key properties of pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate?
pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate has a molecular weight of 325.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl (Z)-3-(5-phenylmethoxy-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 163782378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).