3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide

C21H22ClNO5 — CID 11750051

IUPAC3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
SMILESC#CCOc1ccc(CCNC(=O)C(O)COc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO5/c1-3-12-27-19-9-4-15(13-20(19)26-2)10-11-23-21(25)18(24)14-28-17-7-5-16(22)6-8-17/h1,4-9,13,18,24H,10-12,14H2,2H3,(H,23,25)
InChIKeyLFXJSSOYVABECE-UHFFFAOYSA-N
MW403.86 g/mol
LogP2.46
Rot. Bonds10

About 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide

3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide (PubChem CID 11750051) has the molecular formula C21H22ClNO5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
PubChem CID11750051
Molecular FormulaC21H22ClNO5
Molecular Weight403.86 g/mol
Exact Mass403.12
IUPAC Name3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
SMILESC#CCOc1ccc(CCNC(=O)C(O)COc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H22ClNO5/c1-3-12-27-19-9-4-15(13-20(19)26-2)10-11-23-21(25)18(24)14-28-17-7-5-16(22)6-8-17/h1,4-9,13,18,24H,10-12,14H2,2H3,(H,23,25)
InChIKeyLFXJSSOYVABECE-UHFFFAOYSA-N
XLogP2.46
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
(2S)-3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 142673407
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
3-(4-chlorophenoxy)-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-prop-2-ynoxypropanamide
CID 152565118
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755
(2S)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylmethoxypropanamide
CID 87258737
(2S)-3-(4-ethylphenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258745
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 87258547

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide (CID 11750051) is 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide is C#CCOc1ccc(CCNC(=O)C(O)COc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
The InChIKey is LFXJSSOYVABECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5/c1-3-12-27-19-9-4-15(13-20(19)26-2)10-11-23-21(25)18(24)14-28-17-7-5-16(22)6-8-17/h1,4-9,13,18,24H,10-12,14H2,2H3,(H,23,25).
What are the key properties of 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide has a molecular weight of 403.86 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 11750051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).