[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid

C17H24Cl2N2O4 — CID 70584966

IUPAC[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cccc(OC(=O)N(C(C)(C)Cl)C(C)(C)Cl)c1
InChIInChI=1S/C17H24Cl2N2O4/c1-11(2)20(14(22)23)12-8-7-9-13(10-12)25-15(24)21(16(3,4)18)17(5,6)19/h7-11H,1-6H3,(H,22,23)
InChIKeyMCIOCXSHEJFZKK-UHFFFAOYSA-N
MW391.30 g/mol
LogP5.33
Rot. Bonds5

About [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid

[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid (PubChem CID 70584966) has the molecular formula C17H24Cl2N2O4 and a molecular weight of 391.30 g/mol. Its IUPAC name is [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid
PubChem CID70584966
Molecular FormulaC17H24Cl2N2O4
Molecular Weight391.30 g/mol
Exact Mass390.11
IUPAC Name[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cccc(OC(=O)N(C(C)(C)Cl)C(C)(C)Cl)c1
InChIInChI=1S/C17H24Cl2N2O4/c1-11(2)20(14(22)23)12-8-7-9-13(10-12)25-15(24)21(16(3,4)18)17(5,6)19/h7-11H,1-6H3,(H,22,23)
InChIKeyMCIOCXSHEJFZKK-UHFFFAOYSA-N
XLogP5.33
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.30
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[3-[ethyl(phenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57100117
[3-[methyl-(4-methylphenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57194295
[3-[ethyl-(2-methylphenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57156318
[3-[3-(methylcarbamoyl)phenoxy]phenyl]-propan-2-ylcarbamic acid
CID 175210839
N-(3-phenoxyphenyl)-N-propan-2-ylcarbamoyl chloride
CID 18548239
(3-fluorophenyl)-propan-2-ylcarbamic acid
CID 57350235
1-(3-methoxyphenyl)-1-propan-2-ylurea
CID 3032131
N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid
CID 175962918
[3-(dimethylamino)phenyl] N-benzyl-N-methylcarbamate
CID 13371954
[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
CID 70583651
(4-phenylphenyl)-propan-2-ylcarbamic acid
CID 118254837
ethyl-[3-[phenyl(propyl)carbamoyl]oxyphenyl]carbamic acid
CID 57057134

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid?
The IUPAC name of [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid (CID 70584966) is [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)c1cccc(OC(=O)N(C(C)(C)Cl)C(C)(C)Cl)c1.
What is the InChIKey of [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid?
The InChIKey is MCIOCXSHEJFZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O4/c1-11(2)20(14(22)23)12-8-7-9-13(10-12)25-15(24)21(16(3,4)18)17(5,6)19/h7-11H,1-6H3,(H,22,23).
What are the key properties of [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid?
[3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid has a molecular weight of 391.30 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-chloropropan-2-yl)carbamoyloxy]phenyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 70584966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).