ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate

C26H32Cl2N2O5 — CID 89020824

IUPACethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)C3=CC(C)(Cl)C(Cl)C=C3)cc2)CC1
InChIInChI=1S/C26H32Cl2N2O5/c1-3-34-25(33)18-6-11-21(12-7-18)35-20-9-4-17(5-10-20)23(31)29-14-15-30-24(32)19-8-13-22(27)26(2,28)16-19/h4-5,8-10,13,16,18,21-22H,3,6-7,11-12,14-15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyDIPNXQORHTVYOC-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.13
Rot. Bonds9

About ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate

ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 89020824) has the molecular formula C26H32Cl2N2O5 and a molecular weight of 523.46 g/mol. Its IUPAC name is ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
PubChem CID89020824
Molecular FormulaC26H32Cl2N2O5
Molecular Weight523.46 g/mol
Exact Mass522.17
IUPAC Nameethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)C3=CC(C)(Cl)C(Cl)C=C3)cc2)CC1
InChIInChI=1S/C26H32Cl2N2O5/c1-3-34-25(33)18-6-11-21(12-7-18)35-20-9-4-17(5-10-20)23(31)29-14-15-30-24(32)19-8-13-22(27)26(2,28)16-19/h4-5,8-10,13,16,18,21-22H,3,6-7,11-12,14-15H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyDIPNXQORHTVYOC-UHFFFAOYSA-N
XLogP4.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[2-[(4-cyclopropyl-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 70840626
ethyl 4-[4-[2-(phenylcarbamoylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 66761978
ethyl 4-[4-[4-[[4-(2-methylpropyl)benzoyl]amino]butanoyl]phenoxy]cyclohexane-1-carboxylate
CID 158863273
ethyl 4-[4-(2-aminoethylcarbamoyl)-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 66762365
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
ethyl 4-[[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 66761492
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
N-(2-aminoethyl)-4-cyclohexyloxybenzamide
CID 110465257
4-[4-[2-[(4-chloro-5-cyclopropyl-2,3-dihydrothiophene-2-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840586
4-[4-[2-(2,3-dihydrothiophene-2-carbonylamino)ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840516
4-[4-[2-[[3-chloro-4-(trifluoromethoxy)benzoyl]amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 70840518
ethyl 1-[2-[2-[(4-methoxybenzoyl)amino]acetyl]oxypropanoyl]piperidine-4-carboxylate
CID 55316119

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate (CID 89020824) is ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Oc2ccc(C(=O)NCCNC(=O)C3=CC(C)(Cl)C(Cl)C=C3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is DIPNXQORHTVYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O5/c1-3-34-25(33)18-6-11-21(12-7-18)35-20-9-4-17(5-10-20)23(31)29-14-15-30-24(32)19-8-13-22(27)26(2,28)16-19/h4-5,8-10,13,16,18,21-22H,3,6-7,11-12,14-15H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate?
ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 523.46 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[(3,4-dichloro-3-methylcyclohexa-1,5-diene-1-carbonyl)amino]ethylcarbamoyl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 89020824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).