[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone

C16H18ClNO3 — CID 81290258

IUPAC[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
SMILESCCC1COCCN1C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C16H18ClNO3/c1-2-14-11-21-9-7-18(14)16(20)13-6-5-12(4-3-8-19)15(17)10-13/h5-6,10,14,19H,2,7-9,11H2,1H3
InChIKeyVTOQZGKBBOPRIE-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.93
Rot. Bonds2

About [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone

[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone (PubChem CID 81290258) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
PubChem CID81290258
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
SMILESCCC1COCCN1C(=O)c1ccc(C#CCO)c(Cl)c1
InChIInChI=1S/C16H18ClNO3/c1-2-14-11-21-9-7-18(14)16(20)13-6-5-12(4-3-8-19)15(17)10-13/h5-6,10,14,19H,2,7-9,11H2,1H3
InChIKeyVTOQZGKBBOPRIE-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-hydroxyphenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43613528
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 81290747
(3-ethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999932
(3-ethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107521157
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylthiomorpholin-4-yl)methanone
CID 81294944
2-[(3S)-4-(3-chloro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 124572821
(3-ethylmorpholin-4-yl)-(1,2,3,4-tetrahydroquinoxalin-6-yl)methanone
CID 104614640
[4-(aminomethyl)phenyl]-(3-ethylmorpholin-4-yl)methanone
CID 43611605
(3-ethylmorpholin-4-yl)-(4-fluoro-3-nitrophenyl)methanone
CID 43613168
(3-ethylmorpholin-4-yl)-[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 62960406
(5-amino-2-chlorophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43611591
(2-amino-5-chlorophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 43611588

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone?
The IUPAC name of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone (CID 81290258) is [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone.
What is the SMILES notation for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone?
The canonical SMILES for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone is CCC1COCCN1C(=O)c1ccc(C#CCO)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone?
The InChIKey is VTOQZGKBBOPRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-2-14-11-21-9-7-18(14)16(20)13-6-5-12(4-3-8-19)15(17)10-13/h5-6,10,14,19H,2,7-9,11H2,1H3.
What are the key properties of [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone?
[3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone has a molecular weight of 307.78 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]-(3-ethylmorpholin-4-yl)methanone is sourced from PubChem (CID 81290258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).