2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide

C20H18BrNO4 — CID 18412067

IUPAC2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H18BrNO4/c1-3-12-26-17-9-4-14(13-18(17)25-2)10-11-22-20(24)19(23)15-5-7-16(21)8-6-15/h1,4-9,13H,10-12H2,2H3,(H,22,24)
InChIKeyBIFOFXNSTOAKOV-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.01
Rot. Bonds8

About 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide

2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide (PubChem CID 18412067) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
PubChem CID18412067
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
SMILESC#CCOc1ccc(CCNC(=O)C(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C20H18BrNO4/c1-3-12-26-17-9-4-14(13-18(17)25-2)10-11-22-20(24)19(23)15-5-7-16(21)8-6-15/h1,4-9,13H,10-12H2,2H3,(H,22,24)
InChIKeyBIFOFXNSTOAKOV-UHFFFAOYSA-N
XLogP3.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
CID 20627121
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
(2Z)-2-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-iodoiminoacetamide
CID 134292015
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87498581
(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87499700
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide (CID 18412067) is 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide is C#CCOc1ccc(CCNC(=O)C(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide?
The InChIKey is BIFOFXNSTOAKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-3-12-26-17-9-4-14(13-18(17)25-2)10-11-22-20(24)19(23)15-5-7-16(21)8-6-15/h1,4-9,13H,10-12H2,2H3,(H,22,24).
What are the key properties of 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide?
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide has a molecular weight of 416.27 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 18412067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).