(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide

C23H26ClNO4 — CID 87258708

IUPAC(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](CCc2ccc(Cl)cc2)OC)cc1OC
InChIInChI=1S/C23H26ClNO4/c1-4-15-29-20-11-8-18(16-22(20)28-3)13-14-25-23(26)21(27-2)12-7-17-5-9-19(24)10-6-17/h1,5-6,8-11,16,21H,7,12-15H2,2-3H3,(H,25,26)/t21-/m0/s1
InChIKeyAYORAHXKBNPMAB-NRFANRHFSA-N
MW415.92 g/mol
LogP3.67
Rot. Bonds11

About (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide

(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide (PubChem CID 87258708) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
PubChem CID87258708
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](CCc2ccc(Cl)cc2)OC)cc1OC
InChIInChI=1S/C23H26ClNO4/c1-4-15-29-20-11-8-18(16-22(20)28-3)13-14-25-23(26)21(27-2)12-7-17-5-9-19(24)10-6-17/h1,5-6,8-11,16,21H,7,12-15H2,2-3H3,(H,25,26)/t21-/m0/s1
InChIKeyAYORAHXKBNPMAB-NRFANRHFSA-N
XLogP3.67
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.67
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)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
(2S)-4-(4-fluorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258695
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]butanamide
CID 142673521
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 11292824
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258667
(2S)-3-(4-ethylphenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258745
2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 87258388
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
The IUPAC name of (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide (CID 87258708) is (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
The canonical SMILES for (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide is C#CCOc1ccc(CCNC(=O)[C@H](CCc2ccc(Cl)cc2)OC)cc1OC.
What is the InChIKey of (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
The InChIKey is AYORAHXKBNPMAB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-4-15-29-20-11-8-18(16-22(20)28-3)13-14-25-23(26)21(27-2)12-7-17-5-9-19(24)10-6-17/h1,5-6,8-11,16,21H,7,12-15H2,2-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide?
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide has a molecular weight of 415.92 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 87258708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).