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

C22H16N2O5 — CID 177371478

IUPAC(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3cc4cc(OC)ccc4oc3=O)ccc2c1
InChIInChI=1S/C22H16N2O5/c1-27-16-6-7-19-15(10-16)11-18(22(26)29-19)21(25)28-17-5-4-12-8-14(20(23)24)3-2-13(12)9-17/h2-11H,1H3,(H3,23,24)
InChIKeyXMCBAJORGVQLDN-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.46
Rot. Bonds4

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

(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 177371478) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID177371478
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)c3cc4cc(OC)ccc4oc3=O)ccc2c1
InChIInChI=1S/C22H16N2O5/c1-27-16-6-7-19-15(10-16)11-18(22(26)29-19)21(25)28-17-5-4-12-8-14(20(23)24)3-2-13(12)9-17/h2-11H,1H3,(H3,23,24)
InChIKeyXMCBAJORGVQLDN-UHFFFAOYSA-N
XLogP3.46
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-2-oxochromene-3-carboxylate
CID 177371476
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
6-methoxynaphthalene-2-carboximidamide
CID 3274917
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
(2,6-dimethylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207203
(2-chlorophenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 2990698
3-(4-bromobenzoyl)-6-methoxychromen-2-one
CID 141458884
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(6-carbamimidoylnaphthalen-2-yl) 2-methylbenzoate;methanesulfonic acid
CID 13176853
(6-carbamimidoylnaphthalen-2-yl) 2-(diaminomethylideneamino)benzoate
CID 70060032
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate (CID 177371478) is (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate is [H]/N=C(\N)c1ccc2cc(OC(=O)c3cc4cc(OC)ccc4oc3=O)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is XMCBAJORGVQLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-27-16-6-7-19-15(10-16)11-18(22(26)29-19)21(25)28-17-5-4-12-8-14(20(23)24)3-2-13(12)9-17/h2-11H,1H3,(H3,23,24).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate?
(6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 177371478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).