N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide

C26H26BrNO8 — CID 2248672

IUPACN-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C26H26BrNO8/c1-31-19-9-14(10-20(32-2)24(19)35-5)23(29)17-13-16(27)7-8-18(17)28-26(30)15-11-21(33-3)25(36-6)22(12-15)34-4/h7-13H,1-6H3,(H,28,30)
InChIKeyFSLMFCPXPFHPEZ-UHFFFAOYSA-N
MW560.40 g/mol
LogP4.98
Rot. Bonds10

About N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide

N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 2248672) has the molecular formula C26H26BrNO8 and a molecular weight of 560.40 g/mol. Its IUPAC name is N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide
PubChem CID2248672
Molecular FormulaC26H26BrNO8
Molecular Weight560.40 g/mol
Exact Mass559.08
IUPAC NameN-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C26H26BrNO8/c1-31-19-9-14(10-20(32-2)24(19)35-5)23(29)17-13-16(27)7-8-18(17)28-26(30)15-11-21(33-3)25(36-6)22(12-15)34-4/h7-13H,1-6H3,(H,28,30)
InChIKeyFSLMFCPXPFHPEZ-UHFFFAOYSA-N
XLogP4.98
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide (CID 2248672) is N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2ccc(Br)cc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FSLMFCPXPFHPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO8/c1-31-19-9-14(10-20(32-2)24(19)35-5)23(29)17-13-16(27)7-8-18(17)28-26(30)15-11-21(33-3)25(36-6)22(12-15)34-4/h7-13H,1-6H3,(H,28,30).
What are the key properties of N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide?
N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 560.40 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(3,4,5-trimethoxybenzoyl)phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2248672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).