methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate

C29H29N3O6 — CID 67616092

IUPACmethyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
SMILESCCOC(=NC(=O)OC)c1ccccc1-c1ccc(-n2c(OCC)nc3c(C)ccc(C(=O)OC)c32)cc1
InChIInChI=1S/C29H29N3O6/c1-6-37-26(31-29(34)36-5)22-11-9-8-10-21(22)19-13-15-20(16-14-19)32-25-23(27(33)35-4)17-12-18(3)24(25)30-28(32)38-7-2/h8-17H,6-7H2,1-5H3
InChIKeyJVMFTRBFDNNWCZ-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.74
Rot. Bonds7

About methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate

methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate (PubChem CID 67616092) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
PubChem CID67616092
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC Namemethyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
SMILESCCOC(=NC(=O)OC)c1ccccc1-c1ccc(-n2c(OCC)nc3c(C)ccc(C(=O)OC)c32)cc1
InChIInChI=1S/C29H29N3O6/c1-6-37-26(31-29(34)36-5)22-11-9-8-10-21(22)19-13-15-20(16-14-19)32-25-23(27(33)35-4)17-12-18(3)24(25)30-28(32)38-7-2/h8-17H,6-7H2,1-5H3
InChIKeyJVMFTRBFDNNWCZ-UHFFFAOYSA-N
XLogP5.74
TPSA101.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethoxy-7-ethyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579318
methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
CID 67564925
methyl 2-(ethylamino)-7-methyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole-4-carboxylate
CID 67579642
methyl 2-[4-(6-bromo-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoate
CID 67713987
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
methyl 2-[4-(5,6,7-trimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoate
CID 150114158
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
propanoyl 2-ethoxy-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboperoxoate
CID 142633060
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
methyl 3-[3-ethoxy-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-methylbenzimidazole-4-carboxylate
CID 67579147
ethyl 2-(4-hydroxyphenyl)benzoate
CID 67639185

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate (CID 67616092) is methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate is CCOC(=NC(=O)OC)c1ccccc1-c1ccc(-n2c(OCC)nc3c(C)ccc(C(=O)OC)c32)cc1.
What is the InChIKey of methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
The InChIKey is JVMFTRBFDNNWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6/c1-6-37-26(31-29(34)36-5)22-11-9-8-10-21(22)19-13-15-20(16-14-19)32-25-23(27(33)35-4)17-12-18(3)24(25)30-28(32)38-7-2/h8-17H,6-7H2,1-5H3.
What are the key properties of methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate?
methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[4-[2-(C-ethoxy-N-methoxycarbonylcarbonimidoyl)phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 67616092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).