N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide

C22H18N2O6 — CID 90580558

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC#CCOc3ccccc3C(N)=O)c(=O)oc12
InChIInChI=1S/C22H18N2O6/c1-28-18-10-6-7-14-13-16(22(27)30-19(14)18)21(26)24-11-4-5-12-29-17-9-3-2-8-15(17)20(23)25/h2-3,6-10,13H,11-12H2,1H3,(H2,23,25)(H,24,26)
InChIKeyHIYOQSSIGKLBFE-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.71
Rot. Bonds6

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 90580558) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID90580558
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC#CCOc3ccccc3C(N)=O)c(=O)oc12
InChIInChI=1S/C22H18N2O6/c1-28-18-10-6-7-14-13-16(22(27)30-19(14)18)21(26)24-11-4-5-12-29-17-9-3-2-8-15(17)20(23)25/h2-3,6-10,13H,11-12H2,1H3,(H2,23,25)(H,24,26)
InChIKeyHIYOQSSIGKLBFE-UHFFFAOYSA-N
XLogP1.71
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(dimethylamino)phenyl]prop-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90551984
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
[2-(2-carbamoylanilino)-2-oxoethyl] 8-methoxy-2-oxochromene-3-carboxylate
CID 23964198
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 90580558) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCC#CCOc3ccccc3C(N)=O)c(=O)oc12.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is HIYOQSSIGKLBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-28-18-10-6-7-14-13-16(22(27)30-19(14)18)21(26)24-11-4-5-12-29-17-9-3-2-8-15(17)20(23)25/h2-3,6-10,13H,11-12H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 406.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90580558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).