5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H16ClNO5 — CID 33250640

IUPAC5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H16ClNO5/c19-13-7-11(8-16-17(13)23-6-5-22-16)18(21)20-9-12-10-24-14-3-1-2-4-15(14)25-12/h1-4,7-8,12H,5-6,9-10H2,(H,20,21)/t12-/m0/s1
InChIKeyYMYDUSKKFMVUCJ-LBPRGKRZSA-N
MW361.78 g/mol
LogP2.68
Rot. Bonds3

About 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 33250640) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID33250640
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H16ClNO5/c19-13-7-11(8-16-17(13)23-6-5-22-16)18(21)20-9-12-10-24-14-3-1-2-4-15(14)25-12/h1-4,7-8,12H,5-6,9-10H2,(H,20,21)/t12-/m0/s1
InChIKeyYMYDUSKKFMVUCJ-LBPRGKRZSA-N
XLogP2.68
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxybenzamide
CID 100583600
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluorobenzamide
CID 42908439
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 7924872

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 33250640) is 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is YMYDUSKKFMVUCJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClNO5/c19-13-7-11(8-16-17(13)23-6-5-22-16)18(21)20-9-12-10-24-14-3-1-2-4-15(14)25-12/h1-4,7-8,12H,5-6,9-10H2,(H,20,21)/t12-/m0/s1.
What are the key properties of 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 361.78 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 33250640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).