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

C26H24BrNO5 — CID 71477053

IUPACN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)c(OC)c1Br
InChIInChI=1S/C26H24BrNO5/c1-16-7-5-9-18(13-16)26(30)28-19-10-6-8-17(14-19)21(29)12-11-20-22(31-2)15-23(32-3)24(27)25(20)33-4/h5-15H,1-4H3,(H,28,30)/b12-11+
InChIKeyCCLDBQDGCRDUAV-VAWYXSNFSA-N
MW510.38 g/mol
LogP5.93
Rot. Bonds8

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

N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide (PubChem CID 71477053) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide
PubChem CID71477053
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC NameN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)c(OC)c1Br
InChIInChI=1S/C26H24BrNO5/c1-16-7-5-9-18(13-16)26(30)28-19-10-6-8-17(14-19)21(29)12-11-20-22(31-2)15-23(32-3)24(27)25(20)33-4/h5-15H,1-4H3,(H,28,30)/b12-11+
InChIKeyCCLDBQDGCRDUAV-VAWYXSNFSA-N
XLogP5.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.38
LogP ≤ 55.93
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]-3-methylbenzamide?
The IUPAC name of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide (CID 71477053) is N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide is COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(C)c3)c2)c(OC)c1Br.
What is the InChIKey of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide?
The InChIKey is CCLDBQDGCRDUAV-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H24BrNO5/c1-16-7-5-9-18(13-16)26(30)28-19-10-6-8-17(14-19)21(29)12-11-20-22(31-2)15-23(32-3)24(27)25(20)33-4/h5-15H,1-4H3,(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]-3-methylbenzamide?
N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-3-methylbenzamide has a molecular weight of 510.38 g/mol, XLogP of 5.93, 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]-3-methylbenzamide is sourced from PubChem (CID 71477053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).