butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate

C19H29ClFNO3 — CID 154448111

IUPACbutyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
SMILESCCCCOC(=O)N(CCCCOCc1cc(Cl)ccc1F)C(C)C
InChIInChI=1S/C19H29ClFNO3/c1-4-5-12-25-19(23)22(15(2)3)10-6-7-11-24-14-16-13-17(20)8-9-18(16)21/h8-9,13,15H,4-7,10-12,14H2,1-3H3
InChIKeyOLERLHKLQZCESJ-UHFFFAOYSA-N
MW373.90 g/mol
LogP5.42
Rot. Bonds11

About butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate

butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate (PubChem CID 154448111) has the molecular formula C19H29ClFNO3 and a molecular weight of 373.90 g/mol. Its IUPAC name is butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebutyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
PubChem CID154448111
Molecular FormulaC19H29ClFNO3
Molecular Weight373.90 g/mol
Exact Mass373.18
IUPAC Namebutyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate
SMILESCCCCOC(=O)N(CCCCOCc1cc(Cl)ccc1F)C(C)C
InChIInChI=1S/C19H29ClFNO3/c1-4-5-12-25-19(23)22(15(2)3)10-6-7-11-24-14-16-13-17(20)8-9-18(16)21/h8-9,13,15H,4-7,10-12,14H2,1-3H3
InChIKeyOLERLHKLQZCESJ-UHFFFAOYSA-N
XLogP5.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.90
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
The IUPAC name of butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate (CID 154448111) is butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
The canonical SMILES for butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate is CCCCOC(=O)N(CCCCOCc1cc(Cl)ccc1F)C(C)C.
What is the InChIKey of butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
The InChIKey is OLERLHKLQZCESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClFNO3/c1-4-5-12-25-19(23)22(15(2)3)10-6-7-11-24-14-16-13-17(20)8-9-18(16)21/h8-9,13,15H,4-7,10-12,14H2,1-3H3.
What are the key properties of butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate?
butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate has a molecular weight of 373.90 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[(5-chloro-2-fluorophenyl)methoxy]butyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 154448111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).