(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate

C22H12Cl2O5 — CID 4913017

IUPAC(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESO=C(OCC(=O)c1cccc2ccccc12)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C22H12Cl2O5/c23-14-8-13-9-17(22(27)29-20(13)18(24)10-14)21(26)28-11-19(25)16-7-3-5-12-4-1-2-6-15(12)16/h1-10H,11H2
InChIKeyCROWSOCWLMOHLJ-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.29
Rot. Bonds4

About (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate

(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate (PubChem CID 4913017) has the molecular formula C22H12Cl2O5 and a molecular weight of 427.24 g/mol. Its IUPAC name is (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate
PubChem CID4913017
Molecular FormulaC22H12Cl2O5
Molecular Weight427.24 g/mol
Exact Mass426.01
IUPAC Name(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate
SMILESO=C(OCC(=O)c1cccc2ccccc12)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C22H12Cl2O5/c23-14-8-13-9-17(22(27)29-20(13)18(24)10-14)21(26)28-11-19(25)16-7-3-5-12-4-1-2-6-15(12)16/h1-10H,11H2
InChIKeyCROWSOCWLMOHLJ-UHFFFAOYSA-N
XLogP5.29
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-naphthalen-1-yl-2-oxoethyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 991777
methyl 6,8-dichloro-2-oxochromene-3-carboxylate
CID 75527754
6,8-dichloro-3-(6,8-dichloro-2-oxochromene-3-carbonyl)chromen-2-one
CID 12002419
2-[2-(6,8-dichloro-2-oxochromen-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 155814065
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
(2-naphthalen-1-yl-2-oxoethyl) 2-(propanoylamino)benzoate
CID 1218310
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] naphthalene-1-carboxylate
CID 2450228
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-iodobenzoate
CID 1337088
6,8-dichloro-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 18524696
ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate
CID 44604326
6,8-dichloro-N-(2,5-dichlorophenyl)-2-oxochromene-3-carboxamide
CID 2283975
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The IUPAC name of (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate (CID 4913017) is (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The canonical SMILES for (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate is O=C(OCC(=O)c1cccc2ccccc12)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate?
The InChIKey is CROWSOCWLMOHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O5/c23-14-8-13-9-17(22(27)29-20(13)18(24)10-14)21(26)28-11-19(25)16-7-3-5-12-4-1-2-6-15(12)16/h1-10H,11H2.
What are the key properties of (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate?
(2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate has a molecular weight of 427.24 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-1-yl-2-oxoethyl) 6,8-dichloro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 4913017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).