2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid

C18H18N2O4 — CID 170494109

IUPAC2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
SMILESO=C(NCCC=Cc1cc(C(=O)O)ccn1)OCc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-17(22)15-9-11-19-16(12-15)8-4-5-10-20-18(23)24-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,20,23)(H,21,22)
InChIKeyXQRXARDHBVDETA-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.11
Rot. Bonds7

About 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid

2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid (PubChem CID 170494109) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
PubChem CID170494109
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid
SMILESO=C(NCCC=Cc1cc(C(=O)O)ccn1)OCc1ccccc1
InChIInChI=1S/C18H18N2O4/c21-17(22)15-9-11-19-16(12-15)8-4-5-10-20-18(23)24-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,20,23)(H,21,22)
InChIKeyXQRXARDHBVDETA-UHFFFAOYSA-N
XLogP3.11
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
3,5-dihydroxy-4-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494550
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[3-[4-(hydroxymethyl)-2-pyridinyl]prop-2-enyl]carbamate
CID 169471365
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
benzyl N-[4-(2H-benzotriazol-5-yl)but-3-enyl]carbamate
CID 170494202

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid (CID 170494109) is 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid is O=C(NCCC=Cc1cc(C(=O)O)ccn1)OCc1ccccc1.
What is the InChIKey of 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid?
The InChIKey is XQRXARDHBVDETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(22)15-9-11-19-16(12-15)8-4-5-10-20-18(23)24-13-14-6-2-1-3-7-14/h1-4,6-9,11-12H,5,10,13H2,(H,20,23)(H,21,22).
What are the key properties of 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid?
2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 170494109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).