benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride

C54H67Cl2N3O11 — CID 157453731

About benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride

benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride (PubChem CID 157453731) has the molecular formula C54H67Cl2N3O11 and a molecular weight of 1005.05 g/mol. Its IUPAC name is benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride.

Molecular Properties

• Compound Name: benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride
• PubChem CID: 157453731
• Molecular Formula: C54H67Cl2N3O11
• Molecular Weight: 1005.05 g/mol
• Exact Mass: 1003.42
• IUPAC Name: benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride
• SMILES: C.Cl.O=C(Cl)c1ccccc1.O=C(c1ccccc1)N1CCCC[C@H]1CO.O=Cc1c(O)cccc1O.O=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1ccccc1.OC[C@@H]1CCCCN1
• InChI: InChI=1S/C20H21NO4.C13H17NO2.C7H5ClO.C7H6O3.C6H13NO.CH4.ClH/c22-13-17-18(23)10-6-11-19(17)25-14-16-9-4-5-12-21(16)20(24)15-7-2-1-3-8-15;15-10-12-8-4-5-9-14(12)13(16)11-6-2-1-3-7-11;8-7(9)6-4-2-1-3-5-6;8-4-5-6(9)2-1-3-7(5)10;8-5-6-3-1-2-4-7-6;;/h1-3,6-8,10-11,13,16,23H,4-5,9,12,14H2;1-3,6-7,12,15H,4-5,8-10H2;1-5H;1-4,9-10H;6-8H,1-5H2;1H4;1H/t16-;12-;;;6-;;/m00..0../s1
• InChIKey: JLOYJTFVVCIWQY-HNZHXYGASA-N
• XLogP: 9.11
• TPSA: 214.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.05
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride?

The IUPAC name of benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride (CID 157453731) is benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride.

What is the SMILES notation for benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride?

The canonical SMILES for benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride is C.Cl.O=C(Cl)c1ccccc1.O=C(c1ccccc1)N1CCCC[C@H]1CO.O=Cc1c(O)cccc1O.O=Cc1c(O)cccc1OC[C@@H]1CCCCN1C(=O)c1ccccc1.OC[C@@H]1CCCCN1.

What is the InChIKey of benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride?

The InChIKey is JLOYJTFVVCIWQY-HNZHXYGASA-N. The full InChI is InChI=1S/C20H21NO4.C13H17NO2.C7H5ClO.C7H6O3.C6H13NO.CH4.ClH/c22-13-17-18(23)10-6-11-19(17)25-14-16-9-4-5-12-21(16)20(24)15-7-2-1-3-8-15;15-10-12-8-4-5-9-14(12)13(16)11-6-2-1-3-7-11;8-7(9)6-4-2-1-3-5-6;8-4-5-6(9)2-1-3-7(5)10;8-5-6-3-1-2-4-7-6;;/h1-3,6-8,10-11,13,16,23H,4-5,9,12,14H2;1-3,6-7,12,15H,4-5,8-10H2;1-5H;1-4,9-10H;6-8H,1-5H2;1H4;1H/t16-;12-;;;6-;;/m00..0../s1.

What are the key properties of benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride?

benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride has a molecular weight of 1005.05 g/mol, XLogP of 9.11, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzoyl chloride;2-[[(2S)-1-benzoylpiperidin-2-yl]methoxy]-6-hydroxybenzaldehyde;2,6-dihydroxybenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-phenylmethanone;methane;[(2S)-piperidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 157453731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).