N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide

C30H31ClF2N2O3 — CID 73000277

IUPACN-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
SMILESO=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)NCC=CCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClF2N2O3/c31-24-11-17-27(18-12-24)38-21-30(37)35-20-4-3-19-34-29(36)6-2-1-5-28(22-7-13-25(32)14-8-22)23-9-15-26(33)16-10-23/h3-4,7-18,28H,1-2,5-6,19-21H2,(H,34,36)(H,35,37)
InChIKeyVVQIHISRDRLLMI-UHFFFAOYSA-N
MW541.04 g/mol
LogP6.18
Rot. Bonds14

About N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide

N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide (PubChem CID 73000277) has the molecular formula C30H31ClF2N2O3 and a molecular weight of 541.04 g/mol. Its IUPAC name is N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
PubChem CID73000277
Molecular FormulaC30H31ClF2N2O3
Molecular Weight541.04 g/mol
Exact Mass540.20
IUPAC NameN-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide
SMILESO=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)NCC=CCNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C30H31ClF2N2O3/c31-24-11-17-27(18-12-24)38-21-30(37)35-20-4-3-19-34-29(36)6-2-1-5-28(22-7-13-25(32)14-8-22)23-9-15-26(33)16-10-23/h3-4,7-18,28H,1-2,5-6,19-21H2,(H,34,36)(H,35,37)
InChIKeyVVQIHISRDRLLMI-UHFFFAOYSA-N
XLogP6.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide?
The IUPAC name of N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide (CID 73000277) is N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide.
What is the SMILES notation for N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide?
The canonical SMILES for N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide is O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)NCC=CCNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide?
The InChIKey is VVQIHISRDRLLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N2O3/c31-24-11-17-27(18-12-24)38-21-30(37)35-20-4-3-19-34-29(36)6-2-1-5-28(22-7-13-25(32)14-8-22)23-9-15-26(33)16-10-23/h3-4,7-18,28H,1-2,5-6,19-21H2,(H,34,36)(H,35,37).
What are the key properties of N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide?
N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide has a molecular weight of 541.04 g/mol, XLogP of 6.18, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chlorophenoxy)acetyl]amino]but-2-enyl]-6,6-bis(4-fluorophenyl)hexanamide is sourced from PubChem (CID 73000277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).