N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide

C20H20ClNO4 — CID 70283893

IUPACN-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
SMILESCC(=O)c1cccc2c1OC(C)(C)[C@@H](O)[C@@H]2NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO4/c1-11(23)14-8-5-9-15-16(18(24)20(2,3)26-17(14)15)22-19(25)12-6-4-7-13(21)10-12/h4-10,16,18,24H,1-3H3,(H,22,25)/t16-,18+/m1/s1
InChIKeyPRDNVWZDXGBOFT-AEFFLSMTSA-N
MW373.84 g/mol
LogP3.55
Rot. Bonds3

About N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide

N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide (PubChem CID 70283893) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
PubChem CID70283893
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC NameN-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide
SMILESCC(=O)c1cccc2c1OC(C)(C)[C@@H](O)[C@@H]2NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO4/c1-11(23)14-8-5-9-15-16(18(24)20(2,3)26-17(14)15)22-19(25)12-6-4-7-13(21)10-12/h4-10,16,18,24H,1-3H3,(H,22,25)/t16-,18+/m1/s1
InChIKeyPRDNVWZDXGBOFT-AEFFLSMTSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197955
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridin-4-yl]-2,3-dichlorobenzamide
CID 70279555
sodium [(3R,4S)-6-acetyl-4-[(3-chlorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl hydrogen phosphate
CID 162309058
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
N-(6-acetyl-3-hydroxy-8-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 20662916
3-chloro-N-[(4R)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzamide
CID 99994456
3-chloro-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132651440
3-chloro-N-[(3S,4R)-3-hydroxy-6-isocyano-1',1'-dioxospiro[3,4-dihydrochromene-2,4'-thiane]-4-yl]benzamide
CID 59514725
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
CID 141466088
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide?
The IUPAC name of N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide (CID 70283893) is N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide?
The canonical SMILES for N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide is CC(=O)c1cccc2c1OC(C)(C)[C@@H](O)[C@@H]2NC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide?
The InChIKey is PRDNVWZDXGBOFT-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-11(23)14-8-5-9-15-16(18(24)20(2,3)26-17(14)15)22-19(25)12-6-4-7-13(21)10-12/h4-10,16,18,24H,1-3H3,(H,22,25)/t16-,18+/m1/s1.
What are the key properties of N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide?
N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide has a molecular weight of 373.84 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-8-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide is sourced from PubChem (CID 70283893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).