4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide

C21H22ClNO4 — CID 86897366

IUPAC4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)C1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C21H22ClNO4/c22-17-5-2-1-4-16(17)21(8-12-25-13-9-21)20(24)23-15-6-7-18-19(14-15)27-11-3-10-26-18/h1-2,4-7,14H,3,8-13H2,(H,23,24)
InChIKeyVDLAEGKPXKAJNK-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.19
Rot. Bonds3

About 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide

4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide (PubChem CID 86897366) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide
PubChem CID86897366
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)C1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C21H22ClNO4/c22-17-5-2-1-4-16(17)21(8-12-25-13-9-21)20(24)23-15-6-7-18-19(14-15)27-11-3-10-26-18/h1-2,4-7,14H,3,8-13H2,(H,23,24)
InChIKeyVDLAEGKPXKAJNK-UHFFFAOYSA-N
XLogP4.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119240489
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119255383
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
CID 86897484
N-(3-chloro-4-methylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439353
4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
N-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxamide
CID 55451344
4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100685136
N-(2-amino-2-methylpropyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119628865
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
N-(3-acetylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439373

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide (CID 86897366) is 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)C1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide?
The InChIKey is VDLAEGKPXKAJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c22-17-5-2-1-4-16(17)21(8-12-25-13-9-21)20(24)23-15-6-7-18-19(14-15)27-11-3-10-26-18/h1-2,4-7,14H,3,8-13H2,(H,23,24).
What are the key properties of 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide?
4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide has a molecular weight of 387.86 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide is sourced from PubChem (CID 86897366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).