(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H17NO3 — CID 1084125

IUPAC(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H17NO3/c23-21(20-14-24-18-12-6-7-13-19(18)25-20)22-17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,22,23)/t20-/m0/s1
InChIKeyWOEPEUPWXFJIHW-FQEVSTJZSA-N
MW331.37 g/mol
LogP4.13
Rot. Bonds3

About (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1084125) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1084125
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H17NO3/c23-21(20-14-24-18-12-6-7-13-19(18)25-20)22-17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,22,23)/t20-/m0/s1
InChIKeyWOEPEUPWXFJIHW-FQEVSTJZSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
N-(2-phenylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2956478
(3R)-N-(2-benzylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2408250
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3R)-N-(2-methyl-1,3-dioxoisoindol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 893861
(3R)-N-(3-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8503338
N-[2-(1H-benzimidazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4172031
(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463995
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1084125) is (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1ccccc1-c1ccccc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WOEPEUPWXFJIHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17NO3/c23-21(20-14-24-18-12-6-7-13-19(18)25-20)22-17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13,20H,14H2,(H,22,23)/t20-/m0/s1.
What are the key properties of (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 331.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1084125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).