ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate

C29H30N2O7 — CID 155812326

IUPACethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2c1CCc1c-2cn(Cc2ccc(OC)cc2)c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H30N2O7/c1-6-37-29(32)25-21-12-11-20-22(27(21)38-30-25)16-31(15-17-7-9-19(33-2)10-8-17)26(20)18-13-23(34-3)28(36-5)24(14-18)35-4/h7-10,13-14,16H,6,11-12,15H2,1-5H3
InChIKeyBIEYSIBLKWNZBK-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.17
Rot. Bonds9

About ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate

ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate (PubChem CID 155812326) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate
PubChem CID155812326
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Nameethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2c1CCc1c-2cn(Cc2ccc(OC)cc2)c1-c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H30N2O7/c1-6-37-29(32)25-21-12-11-20-22(27(21)38-30-25)16-31(15-17-7-9-19(33-2)10-8-17)26(20)18-13-23(34-3)28(36-5)24(14-18)35-4/h7-10,13-14,16H,6,11-12,15H2,1-5H3
InChIKeyBIEYSIBLKWNZBK-UHFFFAOYSA-N
XLogP5.17
TPSA94.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 60148287
CID 60148287
CID 45269594
CID 45269594
CID 60148283
CID 60148283
CID 60148288
CID 60148288
CID 134131455
CID 134131455
CID 155808214
CID 155808214
CID 54613109
CID 54613109
CID 60148271
CID 60148271
CID 60148278
CID 60148278
CID 60148279
CID 60148279
CID 60148281
CID 60148281
CID 60148282
CID 60148282

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate?
The IUPAC name of ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate (CID 155812326) is ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate is CCOC(=O)c1noc2c1CCc1c-2cn(Cc2ccc(OC)cc2)c1-c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate?
The InChIKey is BIEYSIBLKWNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-6-37-29(32)25-21-12-11-20-22(27(21)38-30-25)16-31(15-17-7-9-19(33-2)10-8-17)26(20)18-13-23(34-3)28(36-5)24(14-18)35-4/h7-10,13-14,16H,6,11-12,15H2,1-5H3.
What are the key properties of ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate?
ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(4-methoxyphenyl)methyl]-6-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-g][1,2]benzoxazole-3-carboxylate is sourced from PubChem (CID 155812326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).