N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide

C23H22BrNO5 — CID 20886080

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
InChIInChI=1S/C23H22BrNO5/c1-12-19-17(7-8-18-20(19)15(26)10-23(2,3)30-18)29-21(12)22(27)25-11-13-9-14(24)5-6-16(13)28-4/h5-9H,10-11H2,1-4H3,(H,25,27)
InChIKeyRMLPCJOHGPFXPV-UHFFFAOYSA-N
MW472.34 g/mol
LogP5.19
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide (PubChem CID 20886080) has the molecular formula C23H22BrNO5 and a molecular weight of 472.34 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
PubChem CID20886080
Molecular FormulaC23H22BrNO5
Molecular Weight472.34 g/mol
Exact Mass471.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3
InChIInChI=1S/C23H22BrNO5/c1-12-19-17(7-8-18-20(19)15(26)10-23(2,3)30-18)29-21(12)22(27)25-11-13-9-14(24)5-6-16(13)28-4/h5-9H,10-11H2,1-4H3,(H,25,27)
InChIKeyRMLPCJOHGPFXPV-UHFFFAOYSA-N
XLogP5.19
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,7,7-trimethyl-9-oxo-N-(pyridin-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886081
N-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 23601783
N-(1,3-benzodioxol-5-yl)-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 22553080
(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669108
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
CID 22511366
(7S)-N-[2-(3,4-diethoxyphenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669229
(7R)-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-N-(thiophen-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669143
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
5-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 24611724
N-[2-(4-chlorophenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 23601780
N-[(5-bromo-2-methoxyphenyl)methyl]-8-methyl-2-[(4-methylphenyl)methyl]-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
CID 20887552

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide (CID 20886080) is N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide is COc1ccc(Br)cc1CNC(=O)c1oc2ccc3c(c2c1C)C(=O)CC(C)(C)O3.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
The InChIKey is RMLPCJOHGPFXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO5/c1-12-19-17(7-8-18-20(19)15(26)10-23(2,3)30-18)29-21(12)22(27)25-11-13-9-14(24)5-6-16(13)28-4/h5-9H,10-11H2,1-4H3,(H,25,27).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide has a molecular weight of 472.34 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide is sourced from PubChem (CID 20886080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).