methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate

C26H30O4 — CID 118679792

IUPACmethyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCC2=C(c3ccc4c(c3)CCO4)CCCC2)cc1
InChIInChI=1S/C26H30O4/c1-28-26(27)8-4-5-19-9-12-23(13-10-19)30-18-22-6-2-3-7-24(22)20-11-14-25-21(17-20)15-16-29-25/h9-14,17H,2-8,15-16,18H2,1H3
InChIKeyRNCHGHFUEJYFKE-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.52
Rot. Bonds8

About methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate

methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate (PubChem CID 118679792) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate
PubChem CID118679792
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Namemethyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(OCC2=C(c3ccc4c(c3)CCO4)CCCC2)cc1
InChIInChI=1S/C26H30O4/c1-28-26(27)8-4-5-19-9-12-23(13-10-19)30-18-22-6-2-3-7-24(22)20-11-14-25-21(17-20)15-16-29-25/h9-14,17H,2-8,15-16,18H2,1H3
InChIKeyRNCHGHFUEJYFKE-UHFFFAOYSA-N
XLogP5.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate with MolForge

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Related Compounds

methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
CID 118679821
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 82350330
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 110792396
4-(3,4-dihydro-2H-chromen-6-yl)-N'-methylbutanehydrazide
CID 116846526
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
CID 82533702
5-(3,4-dihydro-2H-chromen-6-yl)-N'-methylpentanehydrazide
CID 116846644
4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]butanoic acid
CID 118679704
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)ethylamino]acetate
CID 115233066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate (CID 118679792) is methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate is COC(=O)CCCc1ccc(OCC2=C(c3ccc4c(c3)CCO4)CCCC2)cc1.
What is the InChIKey of methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate?
The InChIKey is RNCHGHFUEJYFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-28-26(27)8-4-5-19-9-12-23(13-10-19)30-18-22-6-2-3-7-24(22)20-11-14-25-21(17-20)15-16-29-25/h9-14,17H,2-8,15-16,18H2,1H3.
What are the key properties of methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate?
methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate has a molecular weight of 406.52 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)cyclohexen-1-yl]methoxy]phenyl]butanoate is sourced from PubChem (CID 118679792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).