(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone

C21H22ClNO4 — CID 154742242

IUPAC(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)cc(Cl)c1O)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C21H22ClNO4/c22-18-13-16(15-4-2-1-3-5-15)12-17(19(18)24)20(25)23-8-11-27-21(14-23)6-9-26-10-7-21/h1-5,12-13,24H,6-11,14H2
InChIKeyKVKJEZVHGBZAFK-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.73
Rot. Bonds2

About (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone

(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 154742242) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID154742242
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)cc(Cl)c1O)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C21H22ClNO4/c22-18-13-16(15-4-2-1-3-5-15)12-17(19(18)24)20(25)23-8-11-27-21(14-23)6-9-26-10-7-21/h1-5,12-13,24H,6-11,14H2
InChIKeyKVKJEZVHGBZAFK-UHFFFAOYSA-N
XLogP3.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone (CID 154742242) is (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone is O=C(c1cc(-c2ccccc2)cc(Cl)c1O)N1CCOC2(CCOCC2)C1.
What is the InChIKey of (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is KVKJEZVHGBZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c22-18-13-16(15-4-2-1-3-5-15)12-17(19(18)24)20(25)23-8-11-27-21(14-23)6-9-26-10-7-21/h1-5,12-13,24H,6-11,14H2.
What are the key properties of (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 387.86 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 154742242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).