(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate

C25H22ClNO5 — CID 42970741

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C25H22ClNO5/c26-21-11-19-14-30-16-32-24(19)20(12-21)15-31-23(28)13-22(17-7-3-1-4-8-17)27-25(29)18-9-5-2-6-10-18/h1-12,22H,13-16H2,(H,27,29)
InChIKeyDMMLSPAWEHSQRP-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.81
Rot. Bonds7

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate (PubChem CID 42970741) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
PubChem CID42970741
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
SMILESO=C(CC(NC(=O)c1ccccc1)c1ccccc1)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C25H22ClNO5/c26-21-11-19-14-30-16-32-24(19)20(12-21)15-31-23(28)13-22(17-7-3-1-4-8-17)27-25(29)18-9-5-2-6-10-18/h1-12,22H,13-16H2,(H,27,29)
InChIKeyDMMLSPAWEHSQRP-UHFFFAOYSA-N
XLogP4.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-(phenylcarbamoylamino)propanoate
CID 7805434
naphthalen-1-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7221887
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010418
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928346
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(propan-2-yloxymethyl)benzoate
CID 8985876
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 2548046

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate (CID 42970741) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate is O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate?
The InChIKey is DMMLSPAWEHSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO5/c26-21-11-19-14-30-16-32-24(19)20(12-21)15-31-23(28)13-22(17-7-3-1-4-8-17)27-25(29)18-9-5-2-6-10-18/h1-12,22H,13-16H2,(H,27,29).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate has a molecular weight of 451.91 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 42970741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).