5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid

C18H17Cl2NO2 — CID 68674428

IUPAC5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid
SMILESO=C(O)NCC=CCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO2/c19-15-8-4-13(5-9-15)17(3-1-2-12-21-18(22)23)14-6-10-16(20)11-7-14/h1-2,4-11,17,21H,3,12H2,(H,22,23)
InChIKeyXILUGYOIYLRLCM-UHFFFAOYSA-N
MW350.25 g/mol
LogP5.34
Rot. Bonds6

About 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid

5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid (PubChem CID 68674428) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid.

Molecular Properties

Compound Name5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid
PubChem CID68674428
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid
SMILESO=C(O)NCC=CCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO2/c19-15-8-4-13(5-9-15)17(3-1-2-12-21-18(22)23)14-6-10-16(20)11-7-14/h1-2,4-11,17,21H,3,12H2,(H,22,23)
InChIKeyXILUGYOIYLRLCM-UHFFFAOYSA-N
XLogP5.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid?
The IUPAC name of 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid (CID 68674428) is 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid.
What is the SMILES notation for 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid?
The canonical SMILES for 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid is O=C(O)NCC=CCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid?
The InChIKey is XILUGYOIYLRLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c19-15-8-4-13(5-9-15)17(3-1-2-12-21-18(22)23)14-6-10-16(20)11-7-14/h1-2,4-11,17,21H,3,12H2,(H,22,23).
What are the key properties of 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid?
5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid has a molecular weight of 350.25 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-chlorophenyl)pent-2-enylcarbamic acid is sourced from PubChem (CID 68674428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).