2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide

C20H22BrNO3 — CID 100701277

IUPAC2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)Cc1cccc(Br)c1)CC(C)(C)O2
InChIInChI=1S/C20H22BrNO3/c1-20(2)12-17(16-11-15(24-3)7-8-18(16)25-20)22-19(23)10-13-5-4-6-14(21)9-13/h4-9,11,17H,10,12H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyDLWCFINQQUOHHK-KRWDZBQOSA-N
MW404.30 g/mol
LogP4.42
Rot. Bonds4

About 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide

2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide (PubChem CID 100701277) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
PubChem CID100701277
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)Cc1cccc(Br)c1)CC(C)(C)O2
InChIInChI=1S/C20H22BrNO3/c1-20(2)12-17(16-11-15(24-3)7-8-18(16)25-20)22-19(23)10-13-5-4-6-14(21)9-13/h4-9,11,17H,10,12H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyDLWCFINQQUOHHK-KRWDZBQOSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701250
2-benzylsulfanyl-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132655804
2-(4-bromophenoxy)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132666161
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylpropanamide
CID 100670635
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497
2-[(2-chlorophenyl)methylsulfanyl]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132662640
2-(2-fluorophenyl)-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637111
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxyphenoxy)butanamide
CID 132661080
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-propylurea
CID 100748889

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide (CID 100701277) is 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide is COc1ccc2c(c1)[C@@H](NC(=O)Cc1cccc(Br)c1)CC(C)(C)O2.
What is the InChIKey of 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
The InChIKey is DLWCFINQQUOHHK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-20(2)12-17(16-11-15(24-3)7-8-18(16)25-20)22-19(23)10-13-5-4-6-14(21)9-13/h4-9,11,17H,10,12H2,1-3H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide?
2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide has a molecular weight of 404.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide is sourced from PubChem (CID 100701277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).