4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide

C20H24ClNO5S — CID 2471363

IUPAC4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H24ClNO5S/c1-15-12-16(21)6-7-19(15)27-10-3-5-20(23)22(13-18-4-2-9-26-18)17-8-11-28(24,25)14-17/h2,4,6-7,9,12,17H,3,5,8,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeySCCZFVOZOSQWAL-QGZVFWFLSA-N
MW425.93 g/mol
LogP3.62
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide

4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide (PubChem CID 2471363) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
PubChem CID2471363
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H24ClNO5S/c1-15-12-16(21)6-7-19(15)27-10-3-5-20(23)22(13-18-4-2-9-26-18)17-8-11-28(24,25)14-17/h2,4,6-7,9,12,17H,3,5,8,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeySCCZFVOZOSQWAL-QGZVFWFLSA-N
XLogP3.62
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 8501498
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
2-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41080888
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
2,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 35122106
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
3-(3-bromo-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 42948241
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 3361080
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)benzamide
CID 8019928
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40775858
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide (CID 2471363) is 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide is Cc1cc(Cl)ccc1OCCCC(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide?
The InChIKey is SCCZFVOZOSQWAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-15-12-16(21)6-7-19(15)27-10-3-5-20(23)22(13-18-4-2-9-26-18)17-8-11-28(24,25)14-17/h2,4,6-7,9,12,17H,3,5,8,10-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide has a molecular weight of 425.93 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)butanamide is sourced from PubChem (CID 2471363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).