ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate

C27H37BrN2O4 — CID 142279153

IUPACethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate
SMILESCC/N=C(\N)c1cc(OCc2ccccc2)c(C(=O)OCC)cc1OCCCCCCCCBr
InChIInChI=1S/C27H37BrN2O4/c1-3-30-26(29)22-18-25(34-20-21-14-10-9-11-15-21)23(27(31)32-4-2)19-24(22)33-17-13-8-6-5-7-12-16-28/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3,(H2,29,30)
InChIKeyPIWLDKBLDCVEDT-UHFFFAOYSA-N
MW533.51 g/mol
LogP6.28
Rot. Bonds16

About ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate

ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate (PubChem CID 142279153) has the molecular formula C27H37BrN2O4 and a molecular weight of 533.51 g/mol. Its IUPAC name is ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate
PubChem CID142279153
Molecular FormulaC27H37BrN2O4
Molecular Weight533.51 g/mol
Exact Mass532.19
IUPAC Nameethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate
SMILESCC/N=C(\N)c1cc(OCc2ccccc2)c(C(=O)OCC)cc1OCCCCCCCCBr
InChIInChI=1S/C27H37BrN2O4/c1-3-30-26(29)22-18-25(34-20-21-14-10-9-11-15-21)23(27(31)32-4-2)19-24(22)33-17-13-8-6-5-7-12-16-28/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3,(H2,29,30)
InChIKeyPIWLDKBLDCVEDT-UHFFFAOYSA-N
XLogP6.28
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
methyl 2-(4-bromobutoxy)-4-phenylmethoxybenzoate
CID 54541902
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate
CID 156852371
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate?
The IUPAC name of ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate (CID 142279153) is ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate?
The canonical SMILES for ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate is CC/N=C(\N)c1cc(OCc2ccccc2)c(C(=O)OCC)cc1OCCCCCCCCBr.
What is the InChIKey of ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate?
The InChIKey is PIWLDKBLDCVEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O4/c1-3-30-26(29)22-18-25(34-20-21-14-10-9-11-15-21)23(27(31)32-4-2)19-24(22)33-17-13-8-6-5-7-12-16-28/h9-11,14-15,18-19H,3-8,12-13,16-17,20H2,1-2H3,(H2,29,30).
What are the key properties of ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate?
ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate has a molecular weight of 533.51 g/mol, XLogP of 6.28, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(8-bromooctoxy)-4-(N'-ethylcarbamimidoyl)-2-phenylmethoxybenzoate is sourced from PubChem (CID 142279153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).