ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C23H22O6 — CID 71753896

IUPACethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)C1Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C23H22O6/c1-4-26-23(25)21-18(14-9-11-15(12-10-14)27-13(2)3)19-20(29-21)16-7-5-6-8-17(16)28-22(19)24/h5-13,18,21H,4H2,1-3H3
InChIKeyPDAJCOOBOKIHRV-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.04
Rot. Bonds5

About ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 71753896) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID71753896
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Nameethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCCOC(=O)C1Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C23H22O6/c1-4-26-23(25)21-18(14-9-11-15(12-10-14)27-13(2)3)19-20(29-21)16-7-5-6-8-17(16)28-22(19)24/h5-13,18,21H,4H2,1-3H3
InChIKeyPDAJCOOBOKIHRV-UHFFFAOYSA-N
XLogP4.04
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,3S)-3-[4-(2-methylpropoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045554
ethyl (2S,3S)-3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544841
ethyl 3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71753713
ethyl (2R,3S)-3-(3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544275
ethyl 3-(5-methylfuran-2-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754395
ethyl (2S,3R)-4-oxo-3-pyridin-3-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544596
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 71754351
ethyl (2R,3R)-4-oxo-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544767
ethyl (2R,3S)-4-oxo-3-quinolin-6-yl-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544696
ethyl (2R,3R)-4-oxo-3-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544319
ethyl (2S,3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544264
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 71753896) is ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is CCOC(=O)C1Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is PDAJCOOBOKIHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-4-26-23(25)21-18(14-9-11-15(12-10-14)27-13(2)3)19-20(29-21)16-7-5-6-8-17(16)28-22(19)24/h5-13,18,21H,4H2,1-3H3.
What are the key properties of ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(4-propan-2-yloxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 71753896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).