1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one

C21H21ClO4 — CID 58202549

IUPAC1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one
SMILESC#CCOC(C(=O)CCCc1ccc(O)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO4/c1-3-13-26-21(16-8-10-17(22)11-9-16)19(24)6-4-5-15-7-12-18(23)20(14-15)25-2/h1,7-12,14,21,23H,4-6,13H2,2H3
InChIKeyVOIWCLSMKBDJQR-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.34
Rot. Bonds9

About 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one

1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one (PubChem CID 58202549) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one
PubChem CID58202549
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Name1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one
SMILESC#CCOC(C(=O)CCCc1ccc(O)c(OC)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClO4/c1-3-13-26-21(16-8-10-17(22)11-9-16)19(24)6-4-5-15-7-12-18(23)20(14-15)25-2/h1,7-12,14,21,23H,4-6,13H2,2H3
InChIKeyVOIWCLSMKBDJQR-UHFFFAOYSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide;N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]butanamide
CID 161495570
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
2-(4-chlorophenyl)-N-[2-(3,4-dimethoxyanilino)ethyl]-2-prop-2-ynoxyacetamide
CID 142702312
4-[(4-chlorophenyl)methyl]-2-methoxyphenol
CID 174578571
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
2-(4-chlorophenyl)-N-[2-(2-fluoro-4,5-dimethoxyphenoxy)ethyl]-2-prop-2-ynoxyacetamide
CID 142702362
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-chlorophenyl)-N-[5-[4-(3,4-dimethoxyphenyl)-3-methylbutanoyl]-1H-pyrrol-2-yl]-2-prop-2-ynoxyacetamide
CID 150618973

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one (CID 58202549) is 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one is C#CCOC(C(=O)CCCc1ccc(O)c(OC)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one?
The InChIKey is VOIWCLSMKBDJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4/c1-3-13-26-21(16-8-10-17(22)11-9-16)19(24)6-4-5-15-7-12-18(23)20(14-15)25-2/h1,7-12,14,21,23H,4-6,13H2,2H3.
What are the key properties of 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one?
1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one has a molecular weight of 372.85 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-1-prop-2-ynoxypentan-2-one is sourced from PubChem (CID 58202549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).