ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate

C22H26O4 — CID 144714408

IUPACethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
SMILESCC.COC(=O)Cc1ccc2c(c1)/C(=C\CCO)c1ccccc1CO2
InChIInChI=1S/C20H20O4.C2H6/c1-23-20(22)12-14-8-9-19-18(11-14)17(7-4-10-21)16-6-3-2-5-15(16)13-24-19;1-2/h2-3,5-9,11,21H,4,10,12-13H2,1H3;1-2H3/b17-7-;
InChIKeyZSXOHBHFXGRDSV-TULZRXOXSA-N
MW354.45 g/mol
LogP4.13
Rot. Bonds4

About ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate

ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate (PubChem CID 144714408) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
PubChem CID144714408
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Nameethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
SMILESCC.COC(=O)Cc1ccc2c(c1)/C(=C\CCO)c1ccccc1CO2
InChIInChI=1S/C20H20O4.C2H6/c1-23-20(22)12-14-8-9-19-18(11-14)17(7-4-10-21)16-6-3-2-5-15(16)13-24-19;1-2/h2-3,5-9,11,21H,4,10,12-13H2,1H3;1-2H3/b17-7-;
InChIKeyZSXOHBHFXGRDSV-TULZRXOXSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 139600509
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783
[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
CID 171114827
propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
CID 175674397
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19088566
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
2-[(11E)-11-[3-[bis(trideuteriomethyl)amino]propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-2,2-dideuterioacetic acid
CID 46842041
2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 143164210
(NE)-N-[2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]ethylidene]hydroxylamine
CID 87686428
2-[(11Z)-11-[3-(dimethylamino)propylidene]-9-fluoro-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 70876110
(3Z)-3-[2-[2-(2-ethoxyethoxy)ethyl]-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine
CID 130287677

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate?
The IUPAC name of ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate (CID 144714408) is ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate?
The canonical SMILES for ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate is CC.COC(=O)Cc1ccc2c(c1)/C(=C\CCO)c1ccccc1CO2.
What is the InChIKey of ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate?
The InChIKey is ZSXOHBHFXGRDSV-TULZRXOXSA-N. The full InChI is InChI=1S/C20H20O4.C2H6/c1-23-20(22)12-14-8-9-19-18(11-14)17(7-4-10-21)16-6-3-2-5-15(16)13-24-19;1-2/h2-3,5-9,11,21H,4,10,12-13H2,1H3;1-2H3/b17-7-;.
What are the key properties of ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate?
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate has a molecular weight of 354.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate is sourced from PubChem (CID 144714408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).