N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide

C23H22BrNO4 — CID 52570742

IUPACN-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)NCc2cccc(Br)c2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-27-20-12-18(23(26)25-14-17-9-6-10-19(24)11-17)13-21(28-2)22(20)29-15-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3,(H,25,26)
InChIKeyPZOJDJDPEIYJEZ-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.98
Rot. Bonds8

About N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide

N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide (PubChem CID 52570742) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
PubChem CID52570742
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC NameN-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)NCc2cccc(Br)c2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C23H22BrNO4/c1-27-20-12-18(23(26)25-14-17-9-6-10-19(24)11-17)13-21(28-2)22(20)29-15-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3,(H,25,26)
InChIKeyPZOJDJDPEIYJEZ-UHFFFAOYSA-N
XLogP4.98
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide (CID 52570742) is N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)NCc2cccc(Br)c2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide?
The InChIKey is PZOJDJDPEIYJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-27-20-12-18(23(26)25-14-17-9-6-10-19(24)11-17)13-21(28-2)22(20)29-15-16-7-4-3-5-8-16/h3-13H,14-15H2,1-2H3,(H,25,26).
What are the key properties of N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide?
N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide has a molecular weight of 456.34 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3,5-dimethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 52570742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).