[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate

C19H18Cl2N2O5 — CID 108537528

IUPAC[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2N2O5/c1-2-27-19(26)28-14-6-3-12(4-7-14)17(24)22-9-10-23-18(25)13-5-8-15(20)16(21)11-13/h3-8,11H,2,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyBGPWWFLGPOJPPV-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.69
Rot. Bonds7

About [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate

[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108537528) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108537528
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Name[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2N2O5/c1-2-27-19(26)28-14-6-3-12(4-7-14)17(24)22-9-10-23-18(25)13-5-8-15(20)16(21)11-13/h3-8,11H,2,9-10H2,1H3,(H,22,24)(H,23,25)
InChIKeyBGPWWFLGPOJPPV-UHFFFAOYSA-N
XLogP3.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
[4-[2-[2-(4-chlorophenoxy)propanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929802
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[2-(pyrazine-2-carbonylamino)ethylcarbamoyl]phenyl] carbonate
CID 108537576
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929834
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537549

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate (CID 108537528) is [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is BGPWWFLGPOJPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c1-2-27-19(26)28-14-6-3-12(4-7-14)17(24)22-9-10-23-18(25)13-5-8-15(20)16(21)11-13/h3-8,11H,2,9-10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 425.27 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108537528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).