1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

C17H14ClNO4 — CID 90355131

IUPAC1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClNO4/c18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyJNCDKAVQLPMJCP-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.35
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione

1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (PubChem CID 90355131) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
PubChem CID90355131
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14ClNO4/c18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15/h1-3,6-7,10H,4-5,8-9H2
InChIKeyJNCDKAVQLPMJCP-UHFFFAOYSA-N
XLogP3.35
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione (CID 90355131) is 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ncccc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
The InChIKey is JNCDKAVQLPMJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-12-2-1-7-19-17(12)14(21)5-4-13(20)11-3-6-15-16(10-11)23-9-8-22-15/h1-3,6-7,10H,4-5,8-9H2.
What are the key properties of 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione?
1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione has a molecular weight of 331.76 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-dione is sourced from PubChem (CID 90355131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).