(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one

C21H14ClNO4 — CID 125124023

IUPAC(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
SMILESO=C1C[C@H](c2cccnc2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1
InChIInChI=1S/C21H14ClNO4/c22-14-5-3-12(4-6-14)20(25)15-7-8-17-19(21(15)26)16(10-18(24)27-17)13-2-1-9-23-11-13/h1-9,11,16,26H,10H2/t16-/m1/s1
InChIKeySEYJXUNXYWKPKF-MRXNPFEDSA-N
MW379.80 g/mol
LogP4.11
Rot. Bonds3

About (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one

(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one (PubChem CID 125124023) has the molecular formula C21H14ClNO4 and a molecular weight of 379.80 g/mol. Its IUPAC name is (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
PubChem CID125124023
Molecular FormulaC21H14ClNO4
Molecular Weight379.80 g/mol
Exact Mass379.06
IUPAC Name(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one
SMILESO=C1C[C@H](c2cccnc2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1
InChIInChI=1S/C21H14ClNO4/c22-14-5-3-12(4-6-14)20(25)15-7-8-17-19(21(15)26)16(10-18(24)27-17)13-2-1-9-23-11-13/h1-9,11,16,26H,10H2/t16-/m1/s1
InChIKeySEYJXUNXYWKPKF-MRXNPFEDSA-N
XLogP4.11
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
The IUPAC name of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one (CID 125124023) is (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one is O=C1C[C@H](c2cccnc2)c2c(ccc(C(=O)c3ccc(Cl)cc3)c2O)O1.
What is the InChIKey of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
The InChIKey is SEYJXUNXYWKPKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H14ClNO4/c22-14-5-3-12(4-6-14)20(25)15-7-8-17-19(21(15)26)16(10-18(24)27-17)13-2-1-9-23-11-13/h1-9,11,16,26H,10H2/t16-/m1/s1.
What are the key properties of (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one?
(4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one has a molecular weight of 379.80 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorobenzoyl)-5-hydroxy-4-pyridin-3-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 125124023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).