[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C24H20ClF2NO4 — CID 2407445

IUPAC[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H20ClF2NO4/c1-15-13-21(16(2)28(15)19-8-10-20(11-9-19)32-24(26)27)22(29)14-31-23(30)12-5-17-3-6-18(25)7-4-17/h3-13,24H,14H2,1-2H3/b12-5+
InChIKeyOPEHJBREHLSZCM-LFYBBSHMSA-N
MW459.88 g/mol
LogP5.79
Rot. Bonds8

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2407445) has the molecular formula C24H20ClF2NO4 and a molecular weight of 459.88 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2407445
Molecular FormulaC24H20ClF2NO4
Molecular Weight459.88 g/mol
Exact Mass459.10
IUPAC Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C24H20ClF2NO4/c1-15-13-21(16(2)28(15)19-8-10-20(11-9-19)32-24(26)27)22(29)14-31-23(30)12-5-17-3-6-18(25)7-4-17/h3-13,24H,14H2,1-2H3/b12-5+
InChIKeyOPEHJBREHLSZCM-LFYBBSHMSA-N
XLogP5.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.88
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2407445) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)/C=C/c2ccc(Cl)cc2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is OPEHJBREHLSZCM-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H20ClF2NO4/c1-15-13-21(16(2)28(15)19-8-10-20(11-9-19)32-24(26)27)22(29)14-31-23(30)12-5-17-3-6-18(25)7-4-17/h3-13,24H,14H2,1-2H3/b12-5+.
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 459.88 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2407445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).