ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate

C26H30BrClN2O6 — CID 142632889

IUPACethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)Nc2cc(OC)c(Br)cc2C(=O)NCc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C26H30BrClN2O6/c1-4-36-26(33)17-8-6-16(7-9-17)24(31)30-21-13-23(35-3)19(27)12-18(21)25(32)29-14-15-5-10-22(34-2)20(28)11-15/h5,10-13,16-17H,4,6-9,14H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyDWIXMJHSXVVXMW-UHFFFAOYSA-N
MW581.89 g/mol
LogP5.36
Rot. Bonds9

About ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate

ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 142632889) has the molecular formula C26H30BrClN2O6 and a molecular weight of 581.89 g/mol. Its IUPAC name is ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID142632889
Molecular FormulaC26H30BrClN2O6
Molecular Weight581.89 g/mol
Exact Mass580.10
IUPAC Nameethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(C(=O)Nc2cc(OC)c(Br)cc2C(=O)NCc2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C26H30BrClN2O6/c1-4-36-26(33)17-8-6-16(7-9-17)24(31)30-21-13-23(35-3)19(27)12-18(21)25(32)29-14-15-5-10-22(34-2)20(28)11-15/h5,10-13,16-17H,4,6-9,14H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyDWIXMJHSXVVXMW-UHFFFAOYSA-N
XLogP5.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-5-methylthiophene-3-carboxamide
CID 70086267
N-[(3-bromo-4-methoxyphenyl)methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86878356
ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
CID 83232807
(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 70340497
N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 19701886
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 70088395
4-N-(2-methoxy-5-methylphenyl)-1-N-[(4-methylphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109148181
ethyl 1-[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157654
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
N-(5-ethyl-2-methoxyphenyl)cyclopropanecarboxamide
CID 110777232
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119767075
2-(cyclohexanecarbonylamino)-N-[(3,4-dimethoxyphenyl)methyl]-5-ethylthiophene-3-carboxamide
CID 70219372

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate (CID 142632889) is ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(C(=O)Nc2cc(OC)c(Br)cc2C(=O)NCc2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is DWIXMJHSXVVXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN2O6/c1-4-36-26(33)17-8-6-16(7-9-17)24(31)30-21-13-23(35-3)19(27)12-18(21)25(32)29-14-15-5-10-22(34-2)20(28)11-15/h5,10-13,16-17H,4,6-9,14H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate?
ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 581.89 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142632889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).