[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid

C23H23Cl3N2O4 — CID 146484382

IUPAC[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid
SMILESCC(C)(c1ccc(-c2cc(CNC(=O)O)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H23Cl3N2O4/c1-23(2,16-10-18(25)21(19(26)11-16)31-9-3-8-24)15-6-4-14(5-7-15)20-12-17(32-28-20)13-27-22(29)30/h4-7,10-12,27H,3,8-9,13H2,1-2H3,(H,29,30)
InChIKeyBXIVGWTWADMOSZ-UHFFFAOYSA-N
MW497.81 g/mol
LogP6.75
Rot. Bonds9

About [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid

[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid (PubChem CID 146484382) has the molecular formula C23H23Cl3N2O4 and a molecular weight of 497.81 g/mol. Its IUPAC name is [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid
PubChem CID146484382
Molecular FormulaC23H23Cl3N2O4
Molecular Weight497.81 g/mol
Exact Mass496.07
IUPAC Name[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid
SMILESCC(C)(c1ccc(-c2cc(CNC(=O)O)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H23Cl3N2O4/c1-23(2,16-10-18(25)21(19(26)11-16)31-9-3-8-24)15-6-4-14(5-7-15)20-12-17(32-28-20)13-27-22(29)30/h4-7,10-12,27H,3,8-9,13H2,1-2H3,(H,29,30)
InChIKeyBXIVGWTWADMOSZ-UHFFFAOYSA-N
XLogP6.75
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 56.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid?
The IUPAC name of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid (CID 146484382) is [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid.
What is the SMILES notation for [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid?
The canonical SMILES for [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid is CC(C)(c1ccc(-c2cc(CNC(=O)O)on2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid?
The InChIKey is BXIVGWTWADMOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O4/c1-23(2,16-10-18(25)21(19(26)11-16)31-9-3-8-24)15-6-4-14(5-7-15)20-12-17(32-28-20)13-27-22(29)30/h4-7,10-12,27H,3,8-9,13H2,1-2H3,(H,29,30).
What are the key properties of [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid?
[3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid has a molecular weight of 497.81 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenyl]-1,2-oxazol-5-yl]methylcarbamic acid is sourced from PubChem (CID 146484382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).