2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide

C20H24ClNO5S — CID 3361080

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C20H24ClNO5S/c1-13-9-18(10-14(2)19(13)21)27-15(3)20(23)22(11-17-5-4-7-26-17)16-6-8-28(24,25)12-16/h4-5,7,9-10,15-16H,6,8,11-12H2,1-3H3
InChIKeyDYWDXCOWNAZZHF-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide

2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 3361080) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID3361080
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc(C)c1Cl
InChIInChI=1S/C20H24ClNO5S/c1-13-9-18(10-14(2)19(13)21)27-15(3)20(23)22(11-17-5-4-7-26-17)16-6-8-28(24,25)12-16/h4-5,7,9-10,15-16H,6,8,11-12H2,1-3H3
InChIKeyDYWDXCOWNAZZHF-UHFFFAOYSA-N
XLogP3.53
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 6586285
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N,N-bis(furan-2-ylmethyl)propanamide
CID 40639487
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 2471363
(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 27309413
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-2-(3-methyl-4-nitrophenoxy)acetamide
CID 9380986
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-7-methyl-4-oxochromene-2-carboxamide
CID 666906
3-(2,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 8501498

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide (CID 3361080) is 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide is Cc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is DYWDXCOWNAZZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-13-9-18(10-14(2)19(13)21)27-15(3)20(23)22(11-17-5-4-7-26-17)16-6-8-28(24,25)12-16/h4-5,7,9-10,15-16H,6,8,11-12H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 425.93 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 3361080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).