[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate

C31H26ClNO5 — CID 90339827

IUPAC[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate
SMILESO=C(NCCc1ccccc1-c1ccccc1)c1ccc(OOC(=O)C2CCOc3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H26ClNO5/c32-24-12-15-29-28(20-24)27(17-19-36-29)31(35)38-37-25-13-10-23(11-14-25)30(34)33-18-16-22-8-4-5-9-26(22)21-6-2-1-3-7-21/h1-15,20,27H,16-19H2,(H,33,34)
InChIKeyBPTSWADVWRMLHH-UHFFFAOYSA-N
MW528.00 g/mol
LogP6.38
Rot. Bonds8

About [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate

[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate (PubChem CID 90339827) has the molecular formula C31H26ClNO5 and a molecular weight of 528.00 g/mol. Its IUPAC name is [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate.

Molecular Properties

Compound Name[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate
PubChem CID90339827
Molecular FormulaC31H26ClNO5
Molecular Weight528.00 g/mol
Exact Mass527.15
IUPAC Name[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate
SMILESO=C(NCCc1ccccc1-c1ccccc1)c1ccc(OOC(=O)C2CCOc3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H26ClNO5/c32-24-12-15-29-28(20-24)27(17-19-36-29)31(35)38-37-25-13-10-23(11-14-25)30(34)33-18-16-22-8-4-5-9-26(22)21-6-2-1-3-7-21/h1-15,20,27H,16-19H2,(H,33,34)
InChIKeyBPTSWADVWRMLHH-UHFFFAOYSA-N
XLogP6.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822690
(4R)-6-chloro-7-[4-[2-(4-chloro-2-cyclopropylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 134822689
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401
CID 89121448
CID 89121448
ethyl 6-chloro-7-[4-[2-(4-chloro-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080996
6-chloro-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-methylphenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44601356
6-chloro-7-[4-[2-(4-chloro-2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67080392
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-[2-[4-chloro-2-(2-cyclopropylethyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 143918941
4-[[6-chloro-4-[(Z)-1-hydroxybut-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 70943131
[6-cyclopropyl-7-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339999
sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 143918947

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate?
The IUPAC name of [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate (CID 90339827) is [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate.
What is the SMILES notation for [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate?
The canonical SMILES for [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate is O=C(NCCc1ccccc1-c1ccccc1)c1ccc(OOC(=O)C2CCOc3ccc(Cl)cc32)cc1.
What is the InChIKey of [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate?
The InChIKey is BPTSWADVWRMLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO5/c32-24-12-15-29-28(20-24)27(17-19-36-29)31(35)38-37-25-13-10-23(11-14-25)30(34)33-18-16-22-8-4-5-9-26(22)21-6-2-1-3-7-21/h1-15,20,27H,16-19H2,(H,33,34).
What are the key properties of [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate?
[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate has a molecular weight of 528.00 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl] 6-chloro-3,4-dihydro-2H-chromene-4-carboperoxoate is sourced from PubChem (CID 90339827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).