ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate

C27H31NO4 — CID 153350998

IUPACethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
SMILESC=C(C)c1cc(COc2cc(C#N)ccc2CC(=O)OCC)cc2cc(CC)oc12.CC
InChIInChI=1S/C25H25NO4.C2H6/c1-5-21-12-20-9-18(10-22(16(3)4)25(20)30-21)15-29-23-11-17(14-26)7-8-19(23)13-24(27)28-6-2;1-2/h7-12H,3,5-6,13,15H2,1-2,4H3;1-2H3
InChIKeyGCZUKCPDUIBLET-UHFFFAOYSA-N
MW433.55 g/mol
LogP6.61
Rot. Bonds8

About ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate

ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate (PubChem CID 153350998) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
PubChem CID153350998
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Nameethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate
SMILESC=C(C)c1cc(COc2cc(C#N)ccc2CC(=O)OCC)cc2cc(CC)oc12.CC
InChIInChI=1S/C25H25NO4.C2H6/c1-5-21-12-20-9-18(10-22(16(3)4)25(20)30-21)15-29-23-11-17(14-26)7-8-19(23)13-24(27)28-6-2;1-2/h7-12H,3,5-6,13,15H2,1-2,4H3;1-2H3
InChIKeyGCZUKCPDUIBLET-UHFFFAOYSA-N
XLogP6.61
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate
CID 139560951
ethane;2-[2-[(7-prop-1-en-2-yl-2-propyl-1-benzofuran-5-yl)methoxy]phenyl]acetic acid
CID 153350570
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
lithium;acetamide;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetate;ethyl 2-[4-carbamoyl-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[4-cyano-2-[[7-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 167626721
ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039694
ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 166942867
ethyl 2-[2-[[7-iodo-2-(phenylmethoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560775
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061
ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560676
ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 153279599
ethyl 2-[2-(3-bromo-2-oxopropyl)-4-cyanophenyl]acetate
CID 134653415
ethyl 2-[2-(3-bromopropyl)-4-cyanophenyl]acetate
CID 134655109

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate?
The IUPAC name of ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate (CID 153350998) is ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate.
What is the SMILES notation for ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate?
The canonical SMILES for ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate is C=C(C)c1cc(COc2cc(C#N)ccc2CC(=O)OCC)cc2cc(CC)oc12.CC.
What is the InChIKey of ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate?
The InChIKey is GCZUKCPDUIBLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4.C2H6/c1-5-21-12-20-9-18(10-22(16(3)4)25(20)30-21)15-29-23-11-17(14-26)7-8-19(23)13-24(27)28-6-2;1-2/h7-12H,3,5-6,13,15H2,1-2,4H3;1-2H3.
What are the key properties of ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate?
ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate has a molecular weight of 433.55 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-cyano-2-[(2-ethyl-7-prop-1-en-2-yl-1-benzofuran-5-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 153350998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).