1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one

C14H18ClNO3 — CID 2766149

IUPAC1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(OCCCCl)cc1O
InChIInChI=1S/C14H18ClNO3/c1-16(2)8-6-13(17)12-5-4-11(10-14(12)18)19-9-3-7-15/h4-6,8,10,18H,3,7,9H2,1-2H3
InChIKeyPUBDJEOOACQIJD-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.66
Rot. Bonds7

About 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one

1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 2766149) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID2766149
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)C=CC(=O)c1ccc(OCCCCl)cc1O
InChIInChI=1S/C14H18ClNO3/c1-16(2)8-6-13(17)12-5-4-11(10-14(12)18)19-9-3-7-15/h4-6,8,10,18H,3,7,9H2,1-2H3
InChIKeyPUBDJEOOACQIJD-UHFFFAOYSA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-1-(2-hydroxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 75210946
1-(4-chloro-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 72789848
(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
(Z)-3-ethoxy-1-(2-hydroxy-4-propoxyphenyl)prop-2-en-1-one
CID 11776877
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-3-hydroxyphenyl]acetamide
CID 30850442
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 171617110
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
(E)-3-(dimethylamino)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 20764033
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one (CID 2766149) is 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one is CN(C)C=CC(=O)c1ccc(OCCCCl)cc1O.
What is the InChIKey of 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is PUBDJEOOACQIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-16(2)8-6-13(17)12-5-4-11(10-14(12)18)19-9-3-7-15/h4-6,8,10,18H,3,7,9H2,1-2H3.
What are the key properties of 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one?
1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 283.76 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)-2-hydroxyphenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 2766149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).