3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide

C21H23Cl2NO3 — CID 100608648

IUPAC3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-21(2)12-18(16-8-7-15(26-3)11-19(16)27-21)24-20(25)9-5-13-4-6-14(22)10-17(13)23/h4,6-8,10-11,18H,5,9,12H2,1-3H3,(H,24,25)/t18-/m1/s1
InChIKeyNBZCICAFHNCHNO-GOSISDBHSA-N
MW408.33 g/mol
LogP5.35
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide

3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 100608648) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID100608648
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCOc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2NO3/c1-21(2)12-18(16-8-7-15(26-3)11-19(16)27-21)24-20(25)9-5-13-4-6-14(22)10-17(13)23/h4,6-8,10-11,18H,5,9,12H2,1-3H3,(H,24,25)/t18-/m1/s1
InChIKeyNBZCICAFHNCHNO-GOSISDBHSA-N
XLogP5.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100603694
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(4-methoxyphenoxy)butanamide
CID 132661086
2-(2-fluorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637111
3-chloro-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 99994456
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 118780187
2-(4-chlorophenoxy)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 132662151
3-(4-chlorophenyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100590455
2-(4-bromophenoxy)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132666161
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
CID 118788171
N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methylphenoxy)acetamide
CID 99993371
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(N-methylsulfonylanilino)butanamide
CID 132673857
1-(3-chlorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 132654329

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide (CID 100608648) is 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide is COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is NBZCICAFHNCHNO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-21(2)12-18(16-8-7-15(26-3)11-19(16)27-21)24-20(25)9-5-13-4-6-14(22)10-17(13)23/h4,6-8,10-11,18H,5,9,12H2,1-3H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide?
3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 408.33 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 100608648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).