(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

C14H18ClNO4 — CID 155951053

IUPAC(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CCO)cc(Cl)c1O
InChIInChI=1S/C14H18ClNO4/c1-20-12-8-9(7-11(15)13(12)18)14(19)16-5-2-3-10(16)4-6-17/h7-8,10,17-18H,2-6H2,1H3
InChIKeyQPLSHDVNLTYVGJ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.04
Rot. Bonds4

About (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone

(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 155951053) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID155951053
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC2CCO)cc(Cl)c1O
InChIInChI=1S/C14H18ClNO4/c1-20-12-8-9(7-11(15)13(12)18)14(19)16-5-2-3-10(16)4-6-17/h7-8,10,17-18H,2-6H2,1H3
InChIKeyQPLSHDVNLTYVGJ-UHFFFAOYSA-N
XLogP2.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichloro-4-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030156
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 84580383
(3-amino-4,5-dichlorophenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 61091726
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
2-[2-chloro-6-methoxy-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide;hydrochloride
CID 119651087
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 119630913
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-chloro-4-methoxyphenyl)methanone;hydrochloride
CID 52985021
(2,6-dimethyl-4-pyridinyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 77081763
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119630912

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 155951053) is (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCCC2CCO)cc(Cl)c1O.
What is the InChIKey of (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QPLSHDVNLTYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-20-12-8-9(7-11(15)13(12)18)14(19)16-5-2-3-10(16)4-6-17/h7-8,10,17-18H,2-6H2,1H3.
What are the key properties of (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
(3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 299.75 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxy-5-methoxyphenyl)-[2-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155951053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).