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

C29H30BrNO5 — CID 71477206

IUPACN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1Br
InChIInChI=1S/C29H30BrNO5/c1-29(2,3)20-12-10-18(11-13-20)28(33)31-21-9-7-8-19(16-21)23(32)15-14-22-24(34-4)17-25(35-5)26(30)27(22)36-6/h7-17H,1-6H3,(H,31,33)/b15-14+
InChIKeyWUEZKAXKZNYQGD-CCEZHUSRSA-N
MW552.47 g/mol
LogP6.92
Rot. Bonds8

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

N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide (PubChem CID 71477206) has the molecular formula C29H30BrNO5 and a molecular weight of 552.47 g/mol. Its IUPAC name is N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide
PubChem CID71477206
Molecular FormulaC29H30BrNO5
Molecular Weight552.47 g/mol
Exact Mass551.13
IUPAC NameN-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide
SMILESCOc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1Br
InChIInChI=1S/C29H30BrNO5/c1-29(2,3)20-12-10-18(11-13-20)28(33)31-21-9-7-8-19(16-21)23(32)15-14-22-24(34-4)17-25(35-5)26(30)27(22)36-6/h7-17H,1-6H3,(H,31,33)/b15-14+
InChIKeyWUEZKAXKZNYQGD-CCEZHUSRSA-N
XLogP6.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 56.92
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-tert-butylbenzamide?
The IUPAC name of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide (CID 71477206) is N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide is COc1cc(OC)c(/C=C/C(=O)c2cccc(NC(=O)c3ccc(C(C)(C)C)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-tert-butylbenzamide?
The InChIKey is WUEZKAXKZNYQGD-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H30BrNO5/c1-29(2,3)20-12-10-18(11-13-20)28(33)31-21-9-7-8-19(16-21)23(32)15-14-22-24(34-4)17-25(35-5)26(30)27(22)36-6/h7-17H,1-6H3,(H,31,33)/b15-14+.
What are the key properties of N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide?
N-[3-[(E)-3-(3-bromo-2,4,6-trimethoxyphenyl)prop-2-enoyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 552.47 g/mol, XLogP of 6.92, 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-tert-butylbenzamide is sourced from PubChem (CID 71477206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).