(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide

C24H28FNO4 — CID 87258667

IUPAC(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@@H](CCc2ccc(F)cc2)OCC)cc1OC
InChIInChI=1S/C24H28FNO4/c1-4-16-30-21-12-9-19(17-23(21)28-3)14-15-26-24(27)22(29-5-2)13-8-18-6-10-20(25)11-7-18/h1,6-7,9-12,17,22H,5,8,13-16H2,2-3H3,(H,26,27)/t22-/m1/s1
InChIKeyCUXWJNQTUMSHCP-JOCHJYFZSA-N
MW413.49 g/mol
LogP3.54
Rot. Bonds12

About (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide

(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide (PubChem CID 87258667) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
PubChem CID87258667
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@@H](CCc2ccc(F)cc2)OCC)cc1OC
InChIInChI=1S/C24H28FNO4/c1-4-16-30-21-12-9-19(17-23(21)28-3)14-15-26-24(27)22(29-5-2)13-8-18-6-10-20(25)11-7-18/h1,6-7,9-12,17,22H,5,8,13-16H2,2-3H3,(H,26,27)/t22-/m1/s1
InChIKeyCUXWJNQTUMSHCP-JOCHJYFZSA-N
XLogP3.54
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.54
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

(2S)-4-(4-fluorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258695
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87499671
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]butanamide
CID 142673411
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
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
2-ethoxy-2-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-sulfanylacetamide
CID 87905824

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
The IUPAC name of (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide (CID 87258667) is (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide is C#CCOc1ccc(CCNC(=O)[C@@H](CCc2ccc(F)cc2)OCC)cc1OC.
What is the InChIKey of (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
The InChIKey is CUXWJNQTUMSHCP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-4-16-30-21-12-9-19(17-23(21)28-3)14-15-26-24(27)22(29-5-2)13-8-18-6-10-20(25)11-7-18/h1,6-7,9-12,17,22H,5,8,13-16H2,2-3H3,(H,26,27)/t22-/m1/s1.
What are the key properties of (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide has a molecular weight of 413.49 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 87258667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).