6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde

C41H37FN2O11 — CID 146534485

IUPAC6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde
SMILESO=Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1COc1ccc(C2CN(C(=O)c3ccccc3C=O)[C@H](COc3cccc(O)c3C=O)CO2)c(O)c1C=O
InChIInChI=1S/C41H37FN2O11/c42-27-12-11-26(19-46)32(16-27)41(52)43-15-4-3-7-28(43)22-53-37-14-13-31(39(50)34(37)21-48)38-17-44(40(51)30-8-2-1-6-25(30)18-45)29(24-55-38)23-54-36-10-5-9-35(49)33(36)20-47/h1-2,5-6,8-14,16,18-21,28-29,38,49-50H,3-4,7,15,17,22-24H2/t28-,29+,38?/m0/s1
InChIKeyLBPSOYDFADSDBN-PSUFXJILSA-N
MW752.75 g/mol
LogP5.22
Rot. Bonds13

About 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde

6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde (PubChem CID 146534485) has the molecular formula C41H37FN2O11 and a molecular weight of 752.75 g/mol. Its IUPAC name is 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde
PubChem CID146534485
Molecular FormulaC41H37FN2O11
Molecular Weight752.75 g/mol
Exact Mass752.24
IUPAC Name6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde
SMILESO=Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1COc1ccc(C2CN(C(=O)c3ccccc3C=O)[C@H](COc3cccc(O)c3C=O)CO2)c(O)c1C=O
InChIInChI=1S/C41H37FN2O11/c42-27-12-11-26(19-46)32(16-27)41(52)43-15-4-3-7-28(43)22-53-37-14-13-31(39(50)34(37)21-48)38-17-44(40(51)30-8-2-1-6-25(30)18-45)29(24-55-38)23-54-36-10-5-9-35(49)33(36)20-47/h1-2,5-6,8-14,16,18-21,28-29,38,49-50H,3-4,7,15,17,22-24H2/t28-,29+,38?/m0/s1
InChIKeyLBPSOYDFADSDBN-PSUFXJILSA-N
XLogP5.22
TPSA177.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.75
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-1-(2-formylbenzoyl)piperidin-2-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525211
2-[[(3S)-4-(2-formylbenzoyl)morpholin-3-yl]methoxy]-6-hydroxybenzaldehyde
CID 146525169
2-hydroxy-6-[[1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 118953502
2-[(3S)-3-[(2-ethenyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]benzaldehyde
CID 160600088
5-[[1-(2-formyl-3-hydroxybenzoyl)piperidin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-4-carbaldehyde
CID 170292058
2-[(3S)-3-[(2-formylphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464658
2-[(3S)-3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464571
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572
2-hydroxy-6-[[(2S)-1-(6-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
CID 86295709
3-[(2S)-2-[(2-ethenyl-3-hydroxyphenoxy)methyl]piperidine-1-carbonyl]pyridine-2-carbaldehyde
CID 157229050
2-hydroxy-6-[[4-[2-(hydroxymethyl)benzoyl]morpholin-3-yl]methoxy]benzaldehyde
CID 146567661
2-chloro-6-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]piperidine-1-carbonyl]benzaldehyde
CID 146580816

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde?
The IUPAC name of 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde (CID 146534485) is 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde.
What is the SMILES notation for 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde?
The canonical SMILES for 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde is O=Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1COc1ccc(C2CN(C(=O)c3ccccc3C=O)[C@H](COc3cccc(O)c3C=O)CO2)c(O)c1C=O.
What is the InChIKey of 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde?
The InChIKey is LBPSOYDFADSDBN-PSUFXJILSA-N. The full InChI is InChI=1S/C41H37FN2O11/c42-27-12-11-26(19-46)32(16-27)41(52)43-15-4-3-7-28(43)22-53-37-14-13-31(39(50)34(37)21-48)38-17-44(40(51)30-8-2-1-6-25(30)18-45)29(24-55-38)23-54-36-10-5-9-35(49)33(36)20-47/h1-2,5-6,8-14,16,18-21,28-29,38,49-50H,3-4,7,15,17,22-24H2/t28-,29+,38?/m0/s1.
What are the key properties of 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde?
6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde has a molecular weight of 752.75 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-(5-fluoro-2-formylbenzoyl)piperidin-2-yl]methoxy]-3-[(5S)-4-(2-formylbenzoyl)-5-[(2-formyl-3-hydroxyphenoxy)methyl]morpholin-2-yl]-2-hydroxybenzaldehyde is sourced from PubChem (CID 146534485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).