(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate

C22H16N2O4 — CID 177371476

IUPAC(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3cc4cc(C)ccc4oc3=O)ccc2c1
InChIInChI=1S/C22H16N2O4/c1-12-2-7-19-16(8-12)11-18(22(26)28-19)21(25)27-17-6-5-13-9-15(20(23)24)4-3-14(13)10-17/h2-11H,1H3,(H3,23,24)
InChIKeyLOCHWXVTCJCGRE-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.76
Rot. Bonds3

About (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate

(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate (PubChem CID 177371476) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
PubChem CID177371476
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3cc4cc(C)ccc4oc3=O)ccc2c1
InChIInChI=1S/C22H16N2O4/c1-12-2-7-19-16(8-12)11-18(22(26)28-19)21(25)27-17-6-5-13-9-15(20(23)24)4-3-14(13)10-17/h2-11H,1H3,(H3,23,24)
InChIKeyLOCHWXVTCJCGRE-UHFFFAOYSA-N
XLogP3.76
TPSA106.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
CID 177371478
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(5-chloro-3-pyridinyl) 6-methyl-2-oxochromene-3-carboxylate
CID 10829157
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
2-(6-methyl-2-oxochromene-3-carbonyl)oxyacetate
CID 170530300
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
(3-carbamoyl-2-oxochromen-7-yl) 4-phenylbenzoate
CID 19185997
6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) methanesulfonate
CID 13050560

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate (CID 177371476) is (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3cc4cc(C)ccc4oc3=O)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate?
The InChIKey is LOCHWXVTCJCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-12-2-7-19-16(8-12)11-18(22(26)28-19)21(25)27-17-6-5-13-9-15(20(23)24)4-3-14(13)10-17/h2-11H,1H3,(H3,23,24).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate?
(6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate has a molecular weight of 372.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 6-methyl-2-oxochromene-3-carboxylate is sourced from PubChem (CID 177371476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).