5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C23H26BrNO5 — CID 40986327

IUPAC5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC
InChIInChI=1S/C23H26BrNO5/c1-3-10-30-21-9-6-16(12-22(21)28-2)14-25(15-18-5-4-11-29-18)23(27)19-13-17(24)7-8-20(19)26/h3,6-9,12-13,18,26H,1,4-5,10-11,14-15H2,2H3/t18-/m1/s1
InChIKeyXZZCNNPDZQVGIK-GOSISDBHSA-N
MW476.37 g/mol
LogP4.55
Rot. Bonds9

About 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 40986327) has the molecular formula C23H26BrNO5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID40986327
Molecular FormulaC23H26BrNO5
Molecular Weight476.37 g/mol
Exact Mass475.10
IUPAC Name5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC
InChIInChI=1S/C23H26BrNO5/c1-3-10-30-21-9-6-16(12-22(21)28-2)14-25(15-18-5-4-11-29-18)23(27)19-13-17(24)7-8-20(19)26/h3,6-9,12-13,18,26H,1,4-5,10-11,14-15H2,2H3/t18-/m1/s1
InChIKeyXZZCNNPDZQVGIK-GOSISDBHSA-N
XLogP4.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
CID 24678770
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773
N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24678740
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 40986327) is 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cc(Br)ccc2O)cc1OC.
What is the InChIKey of 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is XZZCNNPDZQVGIK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26BrNO5/c1-3-10-30-21-9-6-16(12-22(21)28-2)14-25(15-18-5-4-11-29-18)23(27)19-13-17(24)7-8-20(19)26/h3,6-9,12-13,18,26H,1,4-5,10-11,14-15H2,2H3/t18-/m1/s1.
What are the key properties of 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 476.37 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40986327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).