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

C25H21Br2NO5 — CID 71477051

IUPAC3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)c(OC)c1Br
InChIInChI=1S/C25H21Br2NO5/c1-31-21-14-22(32-2)23(27)24(33-3)19(21)10-11-20(29)15-6-5-9-18(13-15)28-25(30)16-7-4-8-17(26)12-16/h4-14H,1-3H3,(H,28,30)/b11-10+
InChIKeyPSZRUCDURKHJLY-ZHACJKMWSA-N
MW575.25 g/mol
LogP6.39
Rot. Bonds8

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

3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide (PubChem CID 71477051) has the molecular formula C25H21Br2NO5 and a molecular weight of 575.25 g/mol. Its IUPAC name is 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide
PubChem CID71477051
Molecular FormulaC25H21Br2NO5
Molecular Weight575.25 g/mol
Exact Mass572.98
IUPAC Name3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)c(OC)c1Br
InChIInChI=1S/C25H21Br2NO5/c1-31-21-14-22(32-2)23(27)24(33-3)19(21)10-11-20(29)15-6-5-9-18(13-15)28-25(30)16-7-4-8-17(26)12-16/h4-14H,1-3H3,(H,28,30)/b11-10+
InChIKeyPSZRUCDURKHJLY-ZHACJKMWSA-N
XLogP6.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.25
LogP ≤ 56.39
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 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide (CID 71477051) is 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide is COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)c(OC)c1Br.
What is the InChIKey of 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide?
The InChIKey is PSZRUCDURKHJLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H21Br2NO5/c1-31-21-14-22(32-2)23(27)24(33-3)19(21)10-11-20(29)15-6-5-9-18(13-15)28-25(30)16-7-4-8-17(26)12-16/h4-14H,1-3H3,(H,28,30)/b11-10+.
What are the key properties of 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide?
3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide has a molecular weight of 575.25 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 71477051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).