N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide

C20H20ClNO4 — CID 10547383

IUPACN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H20ClNO4/c1-11(23)12-8-9-16-14(10-12)17(18(24)20(2,3)26-16)22-19(25)13-6-4-5-7-15(13)21/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyKMBXNPJEKNKOQQ-ZWKOTPCHSA-N
MW373.84 g/mol
LogP3.55
Rot. Bonds3

About N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide

N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide (PubChem CID 10547383) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide
PubChem CID10547383
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H20ClNO4/c1-11(23)12-8-9-16-14(10-12)17(18(24)20(2,3)26-16)22-19(25)13-6-4-5-7-15(13)21/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyKMBXNPJEKNKOQQ-ZWKOTPCHSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide?
The IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide (CID 10547383) is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccccc1Cl)[C@@H](O)C(C)(C)O2.
What is the InChIKey of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide?
The InChIKey is KMBXNPJEKNKOQQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-11(23)12-8-9-16-14(10-12)17(18(24)20(2,3)26-16)22-19(25)13-6-4-5-7-15(13)21/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide?
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-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-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-chlorobenzamide is sourced from PubChem (CID 10547383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).