3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide

C21H18Cl3NO3 — CID 20627121

IUPAC3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
SMILESC#CCOc1ccc(CCNC(=O)C(=C(Cl)Cl)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H18Cl3NO3/c1-3-12-28-17-9-4-14(13-18(17)27-2)10-11-25-21(26)19(20(23)24)15-5-7-16(22)8-6-15/h1,4-9,13H,10-12H2,2H3,(H,25,26)
InChIKeyRMTLCMHSGBGGBC-UHFFFAOYSA-N
MW438.74 g/mol
LogP4.87
Rot. Bonds8

About 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide

3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide (PubChem CID 20627121) has the molecular formula C21H18Cl3NO3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
PubChem CID20627121
Molecular FormulaC21H18Cl3NO3
Molecular Weight438.74 g/mol
Exact Mass437.04
IUPAC Name3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide
SMILESC#CCOc1ccc(CCNC(=O)C(=C(Cl)Cl)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H18Cl3NO3/c1-3-12-28-17-9-4-14(13-18(17)27-2)10-11-25-21(26)19(20(23)24)15-5-7-16(22)8-6-15/h1,4-9,13H,10-12H2,2H3,(H,25,26)
InChIKeyRMTLCMHSGBGGBC-UHFFFAOYSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dichloro-2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]prop-2-enamide
CID 59105437
2-(3,4-dimethoxyphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412065
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-oxoacetamide
CID 18412067
(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
2-(4-chlorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]pent-4-ynamide
CID 18412026
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)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
(2S)-2-[(E)-but-2-enoxy]-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]acetamide
CID 87960236
N-[(4-chlorophenyl)methyl]-2-fluoro-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 23087644
2-(4-chlorophenyl)-N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-methoxyiminoacetamide
CID 73193276

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide (CID 20627121) is 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide is C#CCOc1ccc(CCNC(=O)C(=C(Cl)Cl)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is RMTLCMHSGBGGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3NO3/c1-3-12-28-17-9-4-14(13-18(17)27-2)10-11-25-21(26)19(20(23)24)15-5-7-16(22)8-6-15/h1,4-9,13H,10-12H2,2H3,(H,25,26).
What are the key properties of 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide?
3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 438.74 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-(4-chlorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 20627121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).