N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide

C18H11NO3 — CID 2732913

IUPACN-(3-ethynylphenyl)-2-oxochromene-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C18H11NO3/c1-2-12-6-5-8-14(10-12)19-17(20)15-11-13-7-3-4-9-16(13)22-18(15)21/h1,3-11H,(H,19,20)
InChIKeyJWZMZTITAOVKLT-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.03
Rot. Bonds2

About N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide

N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide (PubChem CID 2732913) has the molecular formula C18H11NO3 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-oxochromene-3-carboxamide
PubChem CID2732913
Molecular FormulaC18H11NO3
Molecular Weight289.29 g/mol
Exact Mass289.07
IUPAC NameN-(3-ethynylphenyl)-2-oxochromene-3-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C18H11NO3/c1-2-12-6-5-8-14(10-12)19-17(20)15-11-13-7-3-4-9-16(13)22-18(15)21/h1,3-11H,(H,19,20)
InChIKeyJWZMZTITAOVKLT-UHFFFAOYSA-N
XLogP3.03
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-chlorobenzoyl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 5346060
N-(3-methylsulfanylphenyl)-2-oxochromene-3-carboxamide
CID 2093172
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
N-(2,6-difluorophenyl)-2-oxochromene-3-carboxamide
CID 42618006
N-[3-(1,3-dithian-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 27842518
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-oxochromene-3-carboxamide
CID 3566147
2-oxo-N-[4-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 10065394
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
N-(2-methyl-4-pyridinyl)-2-oxochromene-3-carboxamide
CID 110757271
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide (CID 2732913) is N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide is C#Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide?
The InChIKey is JWZMZTITAOVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3/c1-2-12-6-5-8-14(10-12)19-17(20)15-11-13-7-3-4-9-16(13)22-18(15)21/h1,3-11H,(H,19,20).
What are the key properties of N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide?
N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 2732913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).