N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide

C25H21BrFNO5 — CID 71477205

IUPACN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1Br
InChIInChI=1S/C25H21BrFNO5/c1-31-21-14-22(32-2)23(26)24(33-3)19(21)11-12-20(29)16-5-4-6-18(13-16)28-25(30)15-7-9-17(27)10-8-15/h4-14H,1-3H3,(H,28,30)/b12-11+
InChIKeyMDODBMBGQSORJT-VAWYXSNFSA-N
MW514.35 g/mol
LogP5.76
Rot. Bonds8

About N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide

N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide (PubChem CID 71477205) has the molecular formula C25H21BrFNO5 and a molecular weight of 514.35 g/mol. Its IUPAC name is N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide
PubChem CID71477205
Molecular FormulaC25H21BrFNO5
Molecular Weight514.35 g/mol
Exact Mass513.06
IUPAC NameN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1Br
InChIInChI=1S/C25H21BrFNO5/c1-31-21-14-22(32-2)23(26)24(33-3)19(21)11-12-20(29)16-5-4-6-18(13-16)28-25(30)15-7-9-17(27)10-8-15/h4-14H,1-3H3,(H,28,30)/b12-11+
InChIKeyMDODBMBGQSORJT-VAWYXSNFSA-N
XLogP5.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide (CID 71477205) is N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide is COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1Br.
What is the InChIKey of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide?
The InChIKey is MDODBMBGQSORJT-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H21BrFNO5/c1-31-21-14-22(32-2)23(26)24(33-3)19(21)11-12-20(29)16-5-4-6-18(13-16)28-25(30)15-7-9-17(27)10-8-15/h4-14H,1-3H3,(H,28,30)/b12-11+.
What are the key properties of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide?
N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide has a molecular weight of 514.35 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 71477205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).