(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate

C22H21NO5 — CID 58420963

IUPAC(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate
SMILES[H]/N=C/c1cc2cc(OCC(=O)Oc3ccc(C(C)CC)cc3)ccc2oc1=O
InChIInChI=1S/C22H21NO5/c1-3-14(2)15-4-6-18(7-5-15)27-21(24)13-26-19-8-9-20-16(11-19)10-17(12-23)22(25)28-20/h4-12,14,23H,3,13H2,1-2H3/b23-12+
InChIKeyVQJLKPWQAFIQJC-FSJBWODESA-N
MW379.41 g/mol
LogP4.29
Rot. Bonds7

About (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate

(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate (PubChem CID 58420963) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate
PubChem CID58420963
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate
SMILES[H]/N=C/c1cc2cc(OCC(=O)Oc3ccc(C(C)CC)cc3)ccc2oc1=O
InChIInChI=1S/C22H21NO5/c1-3-14(2)15-4-6-18(7-5-15)27-21(24)13-26-19-8-9-20-16(11-19)10-17(12-23)22(25)28-20/h4-12,14,23H,3,13H2,1-2H3/b23-12+
InChIKeyVQJLKPWQAFIQJC-FSJBWODESA-N
XLogP4.29
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butan-2-ylphenyl) 2-(3-cyano-2-oxochromen-7-yl)oxyacetate
CID 58420972
methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
CID 58420956
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
[3-(butan-2-ylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186886
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
[3-(ethylcarbamoyl)-2-oxochromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19186877
4-O-(4-butan-2-ylphenyl) 1-O-methyl (E)-but-2-enedioate
CID 23528175
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
methyl 2-[6-(2-methoxy-2-oxoethoxy)naphthalen-2-yl]propanoate
CID 59253984

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate?
The IUPAC name of (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate (CID 58420963) is (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate.
What is the SMILES notation for (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate?
The canonical SMILES for (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate is [H]/N=C/c1cc2cc(OCC(=O)Oc3ccc(C(C)CC)cc3)ccc2oc1=O.
What is the InChIKey of (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate?
The InChIKey is VQJLKPWQAFIQJC-FSJBWODESA-N. The full InChI is InChI=1S/C22H21NO5/c1-3-14(2)15-4-6-18(7-5-15)27-21(24)13-26-19-8-9-20-16(11-19)10-17(12-23)22(25)28-20/h4-12,14,23H,3,13H2,1-2H3/b23-12+.
What are the key properties of (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate?
(4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate has a molecular weight of 379.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 2-(3-methanimidoyl-2-oxochromen-6-yl)oxyacetate is sourced from PubChem (CID 58420963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).