3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one

C21H20ClNO4 — CID 119035696

IUPAC3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)Cc2ccccc21
InChIInChI=1S/C21H20ClNO4/c22-17-8-4-3-7-16(17)21(26)9-11-23(12-10-21)19(24)18-13-14-5-1-2-6-15(14)20(25)27-18/h1-8,18,26H,9-13H2
InChIKeyMNGJHNBZTCKGAK-UHFFFAOYSA-N
MW385.85 g/mol
LogP2.93
Rot. Bonds2

About 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 119035696) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID119035696
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)Cc2ccccc21
InChIInChI=1S/C21H20ClNO4/c22-17-8-4-3-7-16(17)21(26)9-11-23(12-10-21)19(24)18-13-14-5-1-2-6-15(14)20(25)27-18/h1-8,18,26H,9-13H2
InChIKeyMNGJHNBZTCKGAK-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 119035696) is 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one is O=C1OC(C(=O)N2CCC(O)(c3ccccc3Cl)CC2)Cc2ccccc21.
What is the InChIKey of 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is MNGJHNBZTCKGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c22-17-8-4-3-7-16(17)21(26)9-11-23(12-10-21)19(24)18-13-14-5-1-2-6-15(14)20(25)27-18/h1-8,18,26H,9-13H2.
What are the key properties of 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 385.85 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 119035696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).