2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid

C27H26Cl3F2N3O5 — CID 67205234

IUPAC2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid
SMILESCc1cccc(CCCNC(=O)O)c1.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)C(Cl)Cl)cc1
InChIInChI=1S/C16H11Cl3F2N2O3.C11H15NO2/c17-12-4-2-1-3-11(12)13(24)23-15(25)22-9-5-7-10(8-6-9)26-16(20,21)14(18)19;1-9-4-2-5-10(8-9)6-3-7-12-11(13)14/h1-8,14H,(H2,22,23,24,25);2,4-5,8,12H,3,6-7H2,1H3,(H,13,14)
InChIKeyVDGANNNUKFIJRK-UHFFFAOYSA-N
MW616.88 g/mol
LogP7.27
Rot. Bonds9

About 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid

2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid (PubChem CID 67205234) has the molecular formula C27H26Cl3F2N3O5 and a molecular weight of 616.88 g/mol. Its IUPAC name is 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid.

Molecular Properties

Compound Name2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid
PubChem CID67205234
Molecular FormulaC27H26Cl3F2N3O5
Molecular Weight616.88 g/mol
Exact Mass615.09
IUPAC Name2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid
SMILESCc1cccc(CCCNC(=O)O)c1.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)C(Cl)Cl)cc1
InChIInChI=1S/C16H11Cl3F2N2O3.C11H15NO2/c17-12-4-2-1-3-11(12)13(24)23-15(25)22-9-5-7-10(8-6-9)26-16(20,21)14(18)19;1-9-4-2-5-10(8-9)6-3-7-12-11(13)14/h1-8,14H,(H2,22,23,24,25);2,4-5,8,12H,3,6-7H2,1H3,(H,13,14)
InChIKeyVDGANNNUKFIJRK-UHFFFAOYSA-N
XLogP7.27
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;2-chloro-N-[[4-(1-phenylethoxy)phenyl]carbamoyl]benzamide;(3-methylphenyl) N-propylcarbamate
CID 157061486
2-chloro-N-[[4-(2-methyl-1-phenylpropan-2-yl)oxyphenyl]carbamoyl]benzamide
CID 20524420
2-chloro-N-[[4-[(4-methylphenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524462
[4-[(2-chlorobenzoyl)amino]phenyl] 2-[(3-methylphenyl)methylsulfanyl]acetate
CID 26689437
3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
CID 91117136
2-chloro-N-[[4-[1-[4-(trifluoromethyl)phenyl]pentoxy]phenyl]carbamoyl]benzamide
CID 20524440
2-chloro-N-[[4-[(4-fluorophenyl)methoxy]phenyl]carbamoyl]benzamide
CID 20524381
1-(4-anilinophenyl)-3-[2-(3-methylphenyl)ethyl]urea
CID 108900768
2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87316657
N-[3-(3-methylphenyl)propyl]-2-naphthalen-2-yloxybutanamide
CID 46764115
2-chloro-N-[[3,5-dichloro-4-[1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 22152458
2-[4-[2-(3-methylphenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108900747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid?
The IUPAC name of 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid (CID 67205234) is 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid.
What is the SMILES notation for 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid?
The canonical SMILES for 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid is Cc1cccc(CCCNC(=O)O)c1.O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)C(Cl)Cl)cc1.
What is the InChIKey of 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid?
The InChIKey is VDGANNNUKFIJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3F2N2O3.C11H15NO2/c17-12-4-2-1-3-11(12)13(24)23-15(25)22-9-5-7-10(8-6-9)26-16(20,21)14(18)19;1-9-4-2-5-10(8-9)6-3-7-12-11(13)14/h1-8,14H,(H2,22,23,24,25);2,4-5,8,12H,3,6-7H2,1H3,(H,13,14).
What are the key properties of 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid?
2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid has a molecular weight of 616.88 g/mol, XLogP of 7.27, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid is sourced from PubChem (CID 67205234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).