(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C20H16O4 — CID 9192899

IUPAC(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H16O4/c21-19-10-8-14-7-9-17(12-18(14)24-19)23-20(22)16-6-5-13-3-1-2-4-15(13)11-16/h5-12H,1-4H2
InChIKeyVZPLDPHQVDXPNI-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.89
Rot. Bonds2

About (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate

(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 9192899) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID9192899
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H16O4/c21-19-10-8-14-7-9-17(12-18(14)24-19)23-20(22)16-6-5-13-3-1-2-4-15(13)11-16/h5-12H,1-4H2
InChIKeyVZPLDPHQVDXPNI-UHFFFAOYSA-N
XLogP3.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 3-fluorobenzoate
CID 7920952
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
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CID 101338011
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
(2-oxochromen-7-yl) 4-[3-(2,5-dioxopyrrol-1-yl)propoxy]benzoate
CID 59271098
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841
(2-oxochromen-7-yl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 16581588
(2-oxochromen-7-yl) butanoate
CID 781717
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634
(2-oxochromen-7-yl) morpholine-4-carboxylate
CID 847634
4-[(2-oxochromen-7-yl)oxymethoxy]benzoic acid
CID 59211340

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 9192899) is (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate is O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is VZPLDPHQVDXPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-19-10-8-14-7-9-17(12-18(14)24-19)23-20(22)16-6-5-13-3-1-2-4-15(13)11-16/h5-12H,1-4H2.
What are the key properties of (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
(2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 320.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 9192899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).