(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide

C23H28ClNO3 — CID 100501762

IUPAC(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c2ccccc2O1
InChIInChI=1S/C23H28ClNO3/c1-5-23(6-2)14-20(18-9-7-8-10-21(18)28-23)25-22(26)16(4)27-17-11-12-19(24)15(3)13-17/h7-13,16,20H,5-6,14H2,1-4H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyUMCBDIVRJHVNQL-UZLBHIALSA-N
MW401.93 g/mol
LogP5.61
Rot. Bonds6

About (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide

(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 100501762) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID100501762
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c2ccccc2O1
InChIInChI=1S/C23H28ClNO3/c1-5-23(6-2)14-20(18-9-7-8-10-21(18)28-23)25-22(26)16(4)27-17-11-12-19(24)15(3)13-17/h7-13,16,20H,5-6,14H2,1-4H3,(H,25,26)/t16-,20+/m1/s1
InChIKeyUMCBDIVRJHVNQL-UZLBHIALSA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.93
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethylphenoxy)propanamide
CID 100694409
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(2,5-dimethylphenoxy)propanamide
CID 133202111
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133160355
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100525001
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-phenoxybutanamide
CID 100708242
(2S)-2-(4-tert-butylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
CID 100770619
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenoxypropanamide
CID 132651020
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 133251758
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100592838

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide (CID 100501762) is (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is CCC1(CC)C[C@H](NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c2ccccc2O1.
What is the InChIKey of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is UMCBDIVRJHVNQL-UZLBHIALSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-5-23(6-2)14-20(18-9-7-8-10-21(18)28-23)25-22(26)16(4)27-17-11-12-19(24)15(3)13-17/h7-13,16,20H,5-6,14H2,1-4H3,(H,25,26)/t16-,20+/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide?
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 401.93 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-methylphenoxy)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 100501762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).