methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate

C22H17NO4 — CID 102495240

IUPACmethyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1Oc2ccc3cc(C#N)ccc3c2C1c1ccc(OC)cc1
InChIInChI=1S/C22H17NO4/c1-25-16-7-4-14(5-8-16)19-20-17-9-3-13(12-23)11-15(17)6-10-18(20)27-21(19)22(24)26-2/h3-11,19,21H,1-2H3
InChIKeyPTMSCFOMZZWAOT-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.79
Rot. Bonds3

About methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate

methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate (PubChem CID 102495240) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
PubChem CID102495240
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Namemethyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1Oc2ccc3cc(C#N)ccc3c2C1c1ccc(OC)cc1
InChIInChI=1S/C22H17NO4/c1-25-16-7-4-14(5-8-16)19-20-17-9-3-13(12-23)11-15(17)6-10-18(20)27-21(19)22(24)26-2/h3-11,19,21H,1-2H3
InChIKeyPTMSCFOMZZWAOT-UHFFFAOYSA-N
XLogP3.79
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate with MolForge

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Related Compounds

methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495238
[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 71484960
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
methyl (2R,3R,4S,5S)-3,4-dicyano-5-(4-methoxyphenyl)oxolane-2-carboxylate
CID 95988248
[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
CID 71485267
methyl (2S,3R)-6-methyl-4-oxo-3-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
CID 97037909
6-hydroxy-5-methoxynaphthalene-2-carbonitrile
CID 121009112
4-methoxy(13C)benzonitrile
CID 175991125
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411

Frequently Asked Questions

What is the IUPAC name of methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
The IUPAC name of methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate (CID 102495240) is methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate is COC(=O)C1Oc2ccc3cc(C#N)ccc3c2C1c1ccc(OC)cc1.
What is the InChIKey of methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
The InChIKey is PTMSCFOMZZWAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-25-16-7-4-14(5-8-16)19-20-17-9-3-13(12-23)11-15(17)6-10-18(20)27-21(19)22(24)26-2/h3-11,19,21H,1-2H3.
What are the key properties of methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate?
methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate is sourced from PubChem (CID 102495240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).