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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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).