(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid

C16H13NO5 — CID 58233842

IUPAC(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C\C(=O)O)cc1OC(=O)c1cccnc1
InChIInChI=1S/C16H13NO5/c1-21-13-6-4-11(5-7-15(18)19)9-14(13)22-16(20)12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)/b7-5-
InChIKeyZYILQRGNZMWHBN-ALCCZGGFSA-N
MW299.28 g/mol
LogP2.41
Rot. Bonds5

About (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid

(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid (PubChem CID 58233842) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
PubChem CID58233842
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C\C(=O)O)cc1OC(=O)c1cccnc1
InChIInChI=1S/C16H13NO5/c1-21-13-6-4-11(5-7-15(18)19)9-14(13)22-16(20)12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)/b7-5-
InChIKeyZYILQRGNZMWHBN-ALCCZGGFSA-N
XLogP2.41
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946380
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
3-(3-methoxy-4-phenoxyphenyl)prop-2-enoic acid
CID 172757581
[4-[(Z)-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]iminomethyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 9295306
3-[4-(3,4-dimethoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 70242776
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid (CID 58233842) is (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid is COc1ccc(/C=C\C(=O)O)cc1OC(=O)c1cccnc1.
What is the InChIKey of (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
The InChIKey is ZYILQRGNZMWHBN-ALCCZGGFSA-N. The full InChI is InChI=1S/C16H13NO5/c1-21-13-6-4-11(5-7-15(18)19)9-14(13)22-16(20)12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19)/b7-5-.
What are the key properties of (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid?
(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid has a molecular weight of 299.28 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58233842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).