4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide

C24H18N2O4 — CID 156870962

IUPAC4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide
SMILESC#Cc1c(OC(c2ccncc2)c2ccc(C(N)=O)cc2)ccc2c1OCCC2=O
InChIInChI=1S/C24H18N2O4/c1-2-18-21(8-7-19-20(27)11-14-29-23(18)19)30-22(16-9-12-26-13-10-16)15-3-5-17(6-4-15)24(25)28/h1,3-10,12-13,22H,11,14H2,(H2,25,28)
InChIKeyXIGBHUZLEJIAIV-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.30
Rot. Bonds5

About 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide

4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide (PubChem CID 156870962) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide.

Molecular Properties

Compound Name4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide
PubChem CID156870962
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide
SMILESC#Cc1c(OC(c2ccncc2)c2ccc(C(N)=O)cc2)ccc2c1OCCC2=O
InChIInChI=1S/C24H18N2O4/c1-2-18-21(8-7-19-20(27)11-14-29-23(18)19)30-22(16-9-12-26-13-10-16)15-3-5-17(6-4-15)24(25)28/h1,3-10,12-13,22H,11,14H2,(H2,25,28)
InChIKeyXIGBHUZLEJIAIV-UHFFFAOYSA-N
XLogP3.30
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-[4-oxo-8-(4-phenylphenyl)-2,3-dihydrochromen-7-yl]oxy-pyridin-4-ylmethyl]benzamide
CID 166783375
4-[(R)-(2,6-dimethyl-4-pyridinyl)-[(8-iodo-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzamide
CID 175856789
4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856887
4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzamide
CID 166771523
4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 156871187
5-[(4-chlorophenyl)-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]pyridine-2-carboxamide
CID 156871443
methyl 4-[(R)-(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-phenylmethyl]benzoate
CID 175856803
4-[(S)-[(3R)-3-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxy-pyridin-4-ylmethyl]benzamide
CID 156871240
7-[(4-methoxyphenyl)-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870805
4-[(R)-(6-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856798
4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856879
6-fluoro-7-[(4-methoxyphenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
CID 156871515

Frequently Asked Questions

What is the IUPAC name of 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide?
The IUPAC name of 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide (CID 156870962) is 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide.
What is the SMILES notation for 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide?
The canonical SMILES for 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide is C#Cc1c(OC(c2ccncc2)c2ccc(C(N)=O)cc2)ccc2c1OCCC2=O.
What is the InChIKey of 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide?
The InChIKey is XIGBHUZLEJIAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-2-18-21(8-7-19-20(27)11-14-29-23(18)19)30-22(16-9-12-26-13-10-16)15-3-5-17(6-4-15)24(25)28/h1,3-10,12-13,22H,11,14H2,(H2,25,28).
What are the key properties of 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide?
4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide has a molecular weight of 398.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-ethynyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzamide is sourced from PubChem (CID 156870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).