(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide

C24H26ClNO4 — CID 87960236

IUPAC(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
SMILESC#CCOc1ccc(CCNC(=O)[C@@H](OC/C=C/C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H26ClNO4/c1-4-6-16-30-23(19-8-10-20(25)11-9-19)24(27)26-14-13-18-7-12-21(29-15-5-2)22(17-18)28-3/h2,4,6-12,17,23H,13-16H2,1,3H3,(H,26,27)/b6-4+/t23-/m0/s1
InChIKeyKBEVAXFMQSCBDA-DOHLAZSCSA-N
MW427.93 g/mol
LogP4.35
Rot. Bonds11

About (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide

(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide (PubChem CID 87960236) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
PubChem CID87960236
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
SMILESC#CCOc1ccc(CCNC(=O)[C@@H](OC/C=C/C)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H26ClNO4/c1-4-6-16-30-23(19-8-10-20(25)11-9-19)24(27)26-14-13-18-7-12-21(29-15-5-2)22(17-18)28-3/h2,4,6-12,17,23H,13-16H2,1,3H3,(H,26,27)/b6-4+/t23-/m0/s1
InChIKeyKBEVAXFMQSCBDA-DOHLAZSCSA-N
XLogP4.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 45271214
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
CID 139595354
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801
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
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
3-(4-chlorophenoxy)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 11750051
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
2-(4-chlorophenyl)-N-[(2R)-2-(3-methoxy-4-prop-2-ynoxyphenoxy)propyl]-2-prop-2-ynoxyacetamide
CID 142702321
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
CID 20627121
2-(4-chlorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]pent-4-ynamide
CID 18412026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide?
The IUPAC name of (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide (CID 87960236) is (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide.
What is the SMILES notation for (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide?
The canonical SMILES for (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide is C#CCOc1ccc(CCNC(=O)[C@@H](OC/C=C/C)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide?
The InChIKey is KBEVAXFMQSCBDA-DOHLAZSCSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-4-6-16-30-23(19-8-10-20(25)11-9-19)24(27)26-14-13-18-7-12-21(29-15-5-2)22(17-18)28-3/h2,4,6-12,17,23H,13-16H2,1,3H3,(H,26,27)/b6-4+/t23-/m0/s1.
What are the key properties of (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide?
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide has a molecular weight of 427.93 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 87960236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).