3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one

C25H20O6 — CID 54732039

IUPAC3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one
SMILESCOc1cc2c(c(OC)c1)C(c1c(O)c3ccccc3oc1=O)c1ccccc1OC2
InChIInChI=1S/C25H20O6/c1-28-15-11-14-13-30-18-9-5-3-7-16(18)22(21(14)20(12-15)29-2)23-24(26)17-8-4-6-10-19(17)31-25(23)27/h3-12,22,26H,13H2,1-2H3
InChIKeyCOHWATJQNXJKQE-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.59
Rot. Bonds3

About 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one

3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one (PubChem CID 54732039) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one
PubChem CID54732039
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one
SMILESCOc1cc2c(c(OC)c1)C(c1c(O)c3ccccc3oc1=O)c1ccccc1OC2
InChIInChI=1S/C25H20O6/c1-28-15-11-14-13-30-18-9-5-3-7-16(18)22(21(14)20(12-15)29-2)23-24(26)17-8-4-6-10-19(17)31-25(23)27/h3-12,22,26H,13H2,1-2H3
InChIKeyCOHWATJQNXJKQE-UHFFFAOYSA-N
XLogP4.59
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
CID 54725413
10-amino-7-(4-hydroxy-2-oxochromen-3-yl)-7H-chromeno[3,2-c]chromen-6-one
CID 58550666
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744
4-hydroxy-6-methoxy-3-(3-oxo-1H-2-benzofuran-1-yl)chromen-2-one
CID 54748924
4-hydroxy-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 54750304
ethyl (2R,3R)-4-oxo-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544767
(10Z)-6-methoxy-12-methyl-2,20-dioxatetracyclo[11.8.0.04,9.014,19]henicosa-1(13),4(9),5,7,10,14,16,18-octaen-21-one
CID 134830737
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
7-methoxy-9,13,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),3(8),4,6,11,15,17,19-octaen-22-one
CID 101463397
4-hydroxy-3-[3-[4-(4-phenylphenoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 54721410
4-hydroxy-3-[(1S,3R)-3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 54693129
2,4-dimethoxy-6H-isochromeno[4,3-c]chromen-11-one
CID 15552556

Frequently Asked Questions

What is the IUPAC name of 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one?
The IUPAC name of 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one (CID 54732039) is 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one?
The canonical SMILES for 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one is COc1cc2c(c(OC)c1)C(c1c(O)c3ccccc3oc1=O)c1ccccc1OC2.
What is the InChIKey of 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one?
The InChIKey is COHWATJQNXJKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-28-15-11-14-13-30-18-9-5-3-7-16(18)22(21(14)20(12-15)29-2)23-24(26)17-8-4-6-10-19(17)31-25(23)27/h3-12,22,26H,13H2,1-2H3.
What are the key properties of 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one?
3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one has a molecular weight of 416.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,10-dimethoxy-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-hydroxychromen-2-one is sourced from PubChem (CID 54732039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).