1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide

C27H26Br2F2N2O5 — CID 141157150

IUPAC1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCCCOc1cc(Br)cc(F)c1NC(=O)c1ccc(OC)c(C(=O)Nc2c(F)cc(Br)cc2OCCC)c1
InChIInChI=1S/C27H26Br2F2N2O5/c1-4-8-37-22-13-16(28)11-19(30)24(22)32-26(34)15-6-7-21(36-3)18(10-15)27(35)33-25-20(31)12-17(29)14-23(25)38-9-5-2/h6-7,10-14H,4-5,8-9H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyGZEWNEUDDAMIKT-UHFFFAOYSA-N
MW656.32 g/mol
LogP7.58
Rot. Bonds11

About 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide

1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide (PubChem CID 141157150) has the molecular formula C27H26Br2F2N2O5 and a molecular weight of 656.32 g/mol. Its IUPAC name is 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
PubChem CID141157150
Molecular FormulaC27H26Br2F2N2O5
Molecular Weight656.32 g/mol
Exact Mass654.02
IUPAC Name1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
SMILESCCCOc1cc(Br)cc(F)c1NC(=O)c1ccc(OC)c(C(=O)Nc2c(F)cc(Br)cc2OCCC)c1
InChIInChI=1S/C27H26Br2F2N2O5/c1-4-8-37-22-13-16(28)11-19(30)24(22)32-26(34)15-6-7-21(36-3)18(10-15)27(35)33-25-20(31)12-17(29)14-23(25)38-9-5-2/h6-7,10-14H,4-5,8-9H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyGZEWNEUDDAMIKT-UHFFFAOYSA-N
XLogP7.58
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.32
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157147
1-N,3-N-bis(2,6-difluoro-4-methoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157110
N-(4-bromo-2,6-difluorophenyl)-2-methoxybenzamide
CID 65499723
1-N,3-N-bis(2-chloro-6-fluoro-4-hydroxyphenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157432
N'-(2,4-difluorobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440206
N-(3,5-dimethylphenyl)-3-methoxy-4-propoxybenzamide
CID 2683270
1-N,3-N-bis(2-chloro-6-fluoro-4-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157200
5-bromo-2-propoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 17351395
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
5-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-2-propoxybenzamide
CID 26159081
N-(4-bromo-2,6-diethylphenyl)-4-methoxy-3-methylbenzamide
CID 100801731
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide (CID 141157150) is 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide is CCCOc1cc(Br)cc(F)c1NC(=O)c1ccc(OC)c(C(=O)Nc2c(F)cc(Br)cc2OCCC)c1.
What is the InChIKey of 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
The InChIKey is GZEWNEUDDAMIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2F2N2O5/c1-4-8-37-22-13-16(28)11-19(30)24(22)32-26(34)15-6-7-21(36-3)18(10-15)27(35)33-25-20(31)12-17(29)14-23(25)38-9-5-2/h6-7,10-14H,4-5,8-9H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide has a molecular weight of 656.32 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-bromo-2-fluoro-6-propoxyphenyl)-4-methoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 141157150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).