(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H21NO5 — CID 8873811

IUPAC(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H21NO5/c1-2-26-16-11-13-17(14-12-16)28-19-8-4-3-7-18(19)24-23(25)22-15-27-20-9-5-6-10-21(20)29-22/h3-14,22H,2,15H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyYLIKTQYKWGYYJT-QFIPXVFZSA-N
MW391.42 g/mol
LogP4.66
Rot. Bonds6

About (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8873811) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8873811
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCOc1ccc(Oc2ccccc2NC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C23H21NO5/c1-2-26-16-11-13-17(14-12-16)28-19-8-4-3-7-18(19)24-23(25)22-15-27-20-9-5-6-10-21(20)29-22/h3-14,22H,2,15H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyYLIKTQYKWGYYJT-QFIPXVFZSA-N
XLogP4.66
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2,5-diethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 857312
N-[2-(3-methylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17428929
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
(3R)-N'-(4-ethoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7940854
4-[[2-(4-ethoxyphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672214
2-[[2-(4-ethoxyphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974382
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
(3R)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41179839
(3S)-N-[4-(2,5-diethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41179838
(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463995
(3R)-N-[2-(4-ethoxybenzoyl)-1-benzofuran-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2207639

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8873811) is (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCOc1ccc(Oc2ccccc2NC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YLIKTQYKWGYYJT-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21NO5/c1-2-26-16-11-13-17(14-12-16)28-19-8-4-3-7-18(19)24-23(25)22-15-27-20-9-5-6-10-21(20)29-22/h3-14,22H,2,15H2,1H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8873811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).