N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C27H26Cl2N2O3 — CID 21178678

IUPACN-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H26Cl2N2O3/c1-18-6-8-19(9-7-18)26(32)30-24(27(33)31-14-4-2-3-5-15-31)17-21-11-13-25(34-21)22-16-20(28)10-12-23(22)29/h6-13,16-17H,2-5,14-15H2,1H3,(H,30,32)/b24-17+
InChIKeyIBMTXFYIHPGDRD-JJIBRWJFSA-N
MW497.42 g/mol
LogP6.74
Rot. Bonds5

About N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 21178678) has the molecular formula C27H26Cl2N2O3 and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID21178678
Molecular FormulaC27H26Cl2N2O3
Molecular Weight497.42 g/mol
Exact Mass496.13
IUPAC NameN-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C27H26Cl2N2O3/c1-18-6-8-19(9-7-18)26(32)30-24(27(33)31-14-4-2-3-5-15-31)17-21-11-13-25(34-21)22-16-20(28)10-12-23(22)29/h6-13,16-17H,2-5,14-15H2,1H3,(H,30,32)/b24-17+
InChIKeyIBMTXFYIHPGDRD-JJIBRWJFSA-N
XLogP6.74
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(2-methylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3477617
N-[(Z)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 33053804
4-methoxy-N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 1319024
5-[2-chloro-5-(piperidine-1-carbonyl)phenyl]furan-2-carbaldehyde
CID 169332180
N-[(E)-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5442664
4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1087351
N-[(E)-3-(cyclohexylamino)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2327202
N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
N-[3-(azepan-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1042794
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
CID 45069037
N-[(Z)-1-(3-bromophenyl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46861054

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 21178678) is N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is IBMTXFYIHPGDRD-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3/c1-18-6-8-19(9-7-18)26(32)30-24(27(33)31-14-4-2-3-5-15-31)17-21-11-13-25(34-21)22-16-20(28)10-12-23(22)29/h6-13,16-17H,2-5,14-15H2,1H3,(H,30,32)/b24-17+.
What are the key properties of N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 497.42 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(azepan-1-yl)-1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 21178678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).