4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide

C22H19BrClNO2 — CID 146489624

IUPAC4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1c(-c2cccc(Cl)c2NC(=O)C2=CCC(Br)C=C2)co/c1=C/C=C\C
InChIInChI=1S/C22H19BrClNO2/c1-3-4-8-20-14(2)18(13-27-20)17-6-5-7-19(24)21(17)25-22(26)15-9-11-16(23)12-10-15/h3-11,13,16H,2,12H2,1H3,(H,25,26)/b4-3-,20-8+
InChIKeyCAHXORMXKXIFKD-IKUQRVJOSA-N
MW444.76 g/mol
LogP4.96
Rot. Bonds4

About 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide

4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 146489624) has the molecular formula C22H19BrClNO2 and a molecular weight of 444.76 g/mol. Its IUPAC name is 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID146489624
Molecular FormulaC22H19BrClNO2
Molecular Weight444.76 g/mol
Exact Mass443.03
IUPAC Name4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=c1c(-c2cccc(Cl)c2NC(=O)C2=CCC(Br)C=C2)co/c1=C/C=C\C
InChIInChI=1S/C22H19BrClNO2/c1-3-4-8-20-14(2)18(13-27-20)17-6-5-7-19(24)21(17)25-22(26)15-9-11-16(23)12-10-15/h3-11,13,16H,2,12H2,1H3,(H,25,26)/b4-3-,20-8+
InChIKeyCAHXORMXKXIFKD-IKUQRVJOSA-N
XLogP4.96
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.76
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzofuran-3-yl)-6-chlorophenyl]-4-bromobenzamide
CID 147811520
(E)-4-(2,6-dichloroanilino)-2-methyl-4-oxobut-2-enoic acid
CID 82335562
N-(2-chloro-6-prop-1-en-2-ylphenyl)acetamide
CID 130011916
3-(2,6-dichlorophenyl)-1,1-di(propan-2-yl)urea
CID 4674154
N-(5-chloro-2-pyridinyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide
CID 70897110
N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-7,7a-dihydro-3H-benzimidazole-5-carboxamide
CID 70897205
2-bromo-N-(2,6-dichlorophenyl)pyridine-4-carboxamide
CID 114037407
N-(2,6-dichlorophenyl)-2-sulfanylacetamide
CID 14567957
N-(2,6-dichlorophenyl)-2-phenylbenzamide
CID 2227339

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide (CID 146489624) is 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide is C=c1c(-c2cccc(Cl)c2NC(=O)C2=CCC(Br)C=C2)co/c1=C/C=C\C.
What is the InChIKey of 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CAHXORMXKXIFKD-IKUQRVJOSA-N. The full InChI is InChI=1S/C22H19BrClNO2/c1-3-4-8-20-14(2)18(13-27-20)17-6-5-7-19(24)21(17)25-22(26)15-9-11-16(23)12-10-15/h3-11,13,16H,2,12H2,1H3,(H,25,26)/b4-3-,20-8+.
What are the key properties of 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide?
4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 444.76 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidenefuran-3-yl]-6-chlorophenyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 146489624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).