2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate

C24H29O7- — CID 134109728

IUPAC2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate
SMILESCCOC(=O)C1=C([O-])C=C(C)C(C(=O)OCC)C1c1cc2c(c(OC)c1)OC(C)(C)C2
InChIInChI=1S/C24H30O7/c1-7-29-22(26)18-13(3)9-16(25)20(23(27)30-8-2)19(18)14-10-15-12-24(4,5)31-21(15)17(11-14)28-6/h9-11,18-19,25H,7-8,12H2,1-6H3/p-1
InChIKeyVNTGOLXQZHKHRR-UHFFFAOYSA-M
MW429.49 g/mol
LogP2.81
Rot. Bonds6

About 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate

2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate (PubChem CID 134109728) has the molecular formula C24H29O7- and a molecular weight of 429.49 g/mol. Its IUPAC name is 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Name2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate
PubChem CID134109728
Molecular FormulaC24H29O7-
Molecular Weight429.49 g/mol
Exact Mass429.19
IUPAC Name2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate
SMILESCCOC(=O)C1=C([O-])C=C(C)C(C(=O)OCC)C1c1cc2c(c(OC)c1)OC(C)(C)C2
InChIInChI=1S/C24H30O7/c1-7-29-22(26)18-13(3)9-16(25)20(23(27)30-8-2)19(18)14-10-15-12-24(4,5)31-21(15)17(11-14)28-6/h9-11,18-19,25H,7-8,12H2,1-6H3/p-1
InChIKeyVNTGOLXQZHKHRR-UHFFFAOYSA-M
XLogP2.81
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

5-O-ethyl 3-O-methyl 4-(4-hydroxy-3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54092006
3-hydroxy-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethylpropanoic acid
CID 22344164
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
ethyl (4R,4aR)-4-[4-methoxy-3-(methoxymethyl)phenyl]-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321599
ethyl (4R,4aR)-4-(4-acetyloxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7321567
diethyl (1S,2R,3S,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7079497
ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8863733
[2-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methyl-1,3-dioxol-2-yl]methyl methanesulfonate
CID 141335000
dimethyl 1-phenyl-3-(2,2,7-trimethyl-3H-1-benzofuran-5-yl)pyrazole-4,5-dicarboxylate
CID 169389177
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate?
The IUPAC name of 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate (CID 134109728) is 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate.
What is the SMILES notation for 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate?
The canonical SMILES for 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate is CCOC(=O)C1=C([O-])C=C(C)C(C(=O)OCC)C1c1cc2c(c(OC)c1)OC(C)(C)C2.
What is the InChIKey of 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate?
The InChIKey is VNTGOLXQZHKHRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30O7/c1-7-29-22(26)18-13(3)9-16(25)20(23(27)30-8-2)19(18)14-10-15-12-24(4,5)31-21(15)17(11-14)28-6/h9-11,18-19,25H,7-8,12H2,1-6H3/p-1.
What are the key properties of 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate?
2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate has a molecular weight of 429.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(ethoxycarbonyl)-3-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)-5-methylcyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 134109728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).