3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one

C18H18O5 — CID 59051391

IUPAC3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one
SMILESCOc1ccc2c(c1)OC(=O)c1ccc(OC(C)C)c(C)c1O2
InChIInChI=1S/C18H18O5/c1-10(2)21-14-8-6-13-17(11(14)3)22-15-7-5-12(20-4)9-16(15)23-18(13)19/h5-10H,1-4H3
InChIKeyDRVHDPWJCQDPNV-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.12
Rot. Bonds3

About 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one

3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one (PubChem CID 59051391) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one.

Molecular Properties

Compound Name3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one
PubChem CID59051391
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one
SMILESCOc1ccc2c(c1)OC(=O)c1ccc(OC(C)C)c(C)c1O2
InChIInChI=1S/C18H18O5/c1-10(2)21-14-8-6-13-17(11(14)3)22-15-7-5-12(20-4)9-16(15)23-18(13)19/h5-10H,1-4H3
InChIKeyDRVHDPWJCQDPNV-UHFFFAOYSA-N
XLogP4.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59051259
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
7-methoxy-3-methylidenechromene-2,4-dione
CID 14090723
[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 4836485
ethyl 2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275248
methyl 6-methoxy-2-phenyl-1,4-benzodioxine-3-carboxylate
CID 15372693
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
13,42-dimethoxy-8,47-di(propan-2-yloxy)-16,39-dioxaundecacyclo[38.12.0.02,15.03,12.06,11.018,27.021,26.028,37.029,34.043,52.044,49]dopentaconta-1(52),2,4,6(11),7,9,12,14,18(27),19,21,23,25,28(37),29,31,33,35,40,42,44(49),45,47,50-tetracosaene-17,38-dione
CID 101177598
methyl (2S)-2-[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]propanoate
CID 7198127
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
(2Z,9R)-2-[(4-methoxyphenyl)methylidene]-9-(3-methoxy-4-propan-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99995987

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one?
The IUPAC name of 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one (CID 59051391) is 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one.
What is the SMILES notation for 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one?
The canonical SMILES for 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one is COc1ccc2c(c1)OC(=O)c1ccc(OC(C)C)c(C)c1O2.
What is the InChIKey of 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one?
The InChIKey is DRVHDPWJCQDPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-10(2)21-14-8-6-13-17(11(14)3)22-15-7-5-12(20-4)9-16(15)23-18(13)19/h5-10H,1-4H3.
What are the key properties of 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one?
3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one has a molecular weight of 314.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one is sourced from PubChem (CID 59051391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).