N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide

C18H15NO4 — CID 164597958

IUPACN-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
SMILESCC(=O)NCC#CC1C=Cc2c(c(=O)oc3cc(O)ccc23)C1
InChIInChI=1S/C18H15NO4/c1-11(20)19-8-2-3-12-4-6-14-15-7-5-13(21)10-17(15)23-18(22)16(14)9-12/h4-7,10,12,21H,8-9H2,1H3,(H,19,20)
InChIKeyDYPZYXHEHIAZGU-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.82
Rot. Bonds1

About N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide

N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide (PubChem CID 164597958) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
PubChem CID164597958
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC NameN-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
SMILESCC(=O)NCC#CC1C=Cc2c(c(=O)oc3cc(O)ccc23)C1
InChIInChI=1S/C18H15NO4/c1-11(20)19-8-2-3-12-4-6-14-15-7-5-13(21)10-17(15)23-18(22)16(14)9-12/h4-7,10,12,21H,8-9H2,1H3,(H,19,20)
InChIKeyDYPZYXHEHIAZGU-UHFFFAOYSA-N
XLogP1.82
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
CID 170381140
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
(4,7-dihydroxy-2-oxochromen-3-yl) acetate
CID 54735281
3,7-dihydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 164598328
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 91637612
3-acetyl-7-hydroxy-4-(4-methylpiperazin-1-yl)chromen-2-one
CID 155677634
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
(4,7-dihydroxy-2-oxochromen-3-yl)carbamic acid
CID 123577970
(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
CID 19929885
7-hydroxy-4-methyl-3-phosphanylchromen-2-one
CID 88515701

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
The IUPAC name of N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide (CID 164597958) is N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide is CC(=O)NCC#CC1C=Cc2c(c(=O)oc3cc(O)ccc23)C1.
What is the InChIKey of N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
The InChIKey is DYPZYXHEHIAZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11(20)19-8-2-3-12-4-6-14-15-7-5-13(21)10-17(15)23-18(22)16(14)9-12/h4-7,10,12,21H,8-9H2,1H3,(H,19,20).
What are the key properties of N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide?
N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide has a molecular weight of 309.32 g/mol, XLogP of 1.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxy-6-oxo-7,8-dihydrobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide is sourced from PubChem (CID 164597958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).