6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid

C18H15ClN2O4 — CID 170462941

IUPAC6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
SMILESO=C(NCCC#Cc1ccc(Cl)nc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H15ClN2O4/c19-15-10-9-14(16(21-15)17(22)23)8-4-5-11-20-18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,9-10H,5,11-12H2,(H,20,24)(H,22,23)
InChIKeyAIENUBANVXSASA-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.10
Rot. Bonds5

About 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid

6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid (PubChem CID 170462941) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
PubChem CID170462941
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid
SMILESO=C(NCCC#Cc1ccc(Cl)nc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H15ClN2O4/c19-15-10-9-14(16(21-15)17(22)23)8-4-5-11-20-18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,9-10H,5,11-12H2,(H,20,24)(H,22,23)
InChIKeyAIENUBANVXSASA-UHFFFAOYSA-N
XLogP3.10
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170461993
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
4-[4-(phenylmethoxycarbonylamino)but-1-ynyl]thiophene-3-carboxylic acid
CID 170462106
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170462677
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid (CID 170462941) is 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid is O=C(NCCC#Cc1ccc(Cl)nc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid?
The InChIKey is AIENUBANVXSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-15-10-9-14(16(21-15)17(22)23)8-4-5-11-20-18(24)25-12-13-6-2-1-3-7-13/h1-3,6-7,9-10H,5,11-12H2,(H,20,24)(H,22,23).
What are the key properties of 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid?
6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid has a molecular weight of 358.78 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170462941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).