4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide

C26H23Cl2NO3 — CID 141337846

IUPAC4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide
SMILESO=C(NCC/C=C\c1ccccc1Cl)c1ccc(Oc2cc3c(cc2Cl)CCCO3)cc1
InChIInChI=1S/C26H23Cl2NO3/c27-22-9-2-1-6-18(22)7-3-4-14-29-26(30)19-10-12-21(13-11-19)32-25-17-24-20(16-23(25)28)8-5-15-31-24/h1-3,6-7,9-13,16-17H,4-5,8,14-15H2,(H,29,30)/b7-3-
InChIKeyUJTWGASPEHNFMV-CLTKARDFSA-N
MW468.38 g/mol
LogP6.94
Rot. Bonds7

About 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide

4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide (PubChem CID 141337846) has the molecular formula C26H23Cl2NO3 and a molecular weight of 468.38 g/mol. Its IUPAC name is 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide.

Molecular Properties

Compound Name4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide
PubChem CID141337846
Molecular FormulaC26H23Cl2NO3
Molecular Weight468.38 g/mol
Exact Mass467.11
IUPAC Name4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide
SMILESO=C(NCC/C=C\c1ccccc1Cl)c1ccc(Oc2cc3c(cc2Cl)CCCO3)cc1
InChIInChI=1S/C26H23Cl2NO3/c27-22-9-2-1-6-18(22)7-3-4-14-29-26(30)19-10-12-21(13-11-19)32-25-17-24-20(16-23(25)28)8-5-15-31-24/h1-3,6-7,9-13,16-17H,4-5,8,14-15H2,(H,29,30)/b7-3-
InChIKeyUJTWGASPEHNFMV-CLTKARDFSA-N
XLogP6.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromo-2-methoxyphenyl)ethyl]-4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]benzamide
CID 141337855
6-chloro-7-[4-[4-(2,4-dichlorophenyl)but-3-enylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080313
4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methyl]benzamide
CID 141337853
4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[6-(4-chlorophenyl)-2-pyridinyl]benzamide
CID 67426860
4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[6-(trifluoromethyl)quinolin-2-yl]benzamide
CID 67426118
sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600551
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
sodium 6-chloro-7-[4-[2-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600553
4-[(6-cyano-3,4-dihydro-2H-chromen-7-yl)oxy]-N-(3,4-dihydro-2H-chromen-3-yl)benzamide
CID 141337856
sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
sodium 6-chloro-7-[4-[2-(2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600555
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide?
The IUPAC name of 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide (CID 141337846) is 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide.
What is the SMILES notation for 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide?
The canonical SMILES for 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide is O=C(NCC/C=C\c1ccccc1Cl)c1ccc(Oc2cc3c(cc2Cl)CCCO3)cc1.
What is the InChIKey of 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide?
The InChIKey is UJTWGASPEHNFMV-CLTKARDFSA-N. The full InChI is InChI=1S/C26H23Cl2NO3/c27-22-9-2-1-6-18(22)7-3-4-14-29-26(30)19-10-12-21(13-11-19)32-25-17-24-20(16-23(25)28)8-5-15-31-24/h1-3,6-7,9-13,16-17H,4-5,8,14-15H2,(H,29,30)/b7-3-.
What are the key properties of 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide?
4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide has a molecular weight of 468.38 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[(Z)-4-(2-chlorophenyl)but-3-enyl]benzamide is sourced from PubChem (CID 141337846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).