N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide

C26H25Cl2NO2 — CID 69456114

IUPACN-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(c1ccc(Cl)cc1)C(CNC(=O)C1CCc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2NO2/c1-17(18-6-11-21(27)12-7-18)23(19-8-13-22(28)14-9-19)16-29-26(30)25-15-10-20-4-2-3-5-24(20)31-25/h2-9,11-14,17,23,25H,10,15-16H2,1H3,(H,29,30)
InChIKeyMRJKQZKRUOCOCP-UHFFFAOYSA-N
MW454.40 g/mol
LogP6.39
Rot. Bonds6

About N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide

N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 69456114) has the molecular formula C26H25Cl2NO2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound NameN-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID69456114
Molecular FormulaC26H25Cl2NO2
Molecular Weight454.40 g/mol
Exact Mass453.13
IUPAC NameN-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(c1ccc(Cl)cc1)C(CNC(=O)C1CCc2ccccc2O1)c1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2NO2/c1-17(18-6-11-21(27)12-7-18)23(19-8-13-22(28)14-9-19)16-29-26(30)25-15-10-20-4-2-3-5-24(20)31-25/h2-9,11-14,17,23,25H,10,15-16H2,1H3,(H,29,30)
InChIKeyMRJKQZKRUOCOCP-UHFFFAOYSA-N
XLogP6.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 69456114) is N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide is CC(c1ccc(Cl)cc1)C(CNC(=O)C1CCc2ccccc2O1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is MRJKQZKRUOCOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO2/c1-17(18-6-11-21(27)12-7-18)23(19-8-13-22(28)14-9-19)16-29-26(30)25-15-10-20-4-2-3-5-24(20)31-25/h2-9,11-14,17,23,25H,10,15-16H2,1H3,(H,29,30).
What are the key properties of N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide?
N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(4-chlorophenyl)butyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 69456114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).