(2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide

C27H26Cl2N2O4 — CID 27876869

IUPAC(2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide
SMILESCCOc1cccc(NC(=O)[C@@H](C#N)Cc2ccc(COc3ccc(Cl)c(Cl)c3)c(OCC)c2)c1
InChIInChI=1S/C27H26Cl2N2O4/c1-3-33-22-7-5-6-21(14-22)31-27(32)20(16-30)12-18-8-9-19(26(13-18)34-4-2)17-35-23-10-11-24(28)25(29)15-23/h5-11,13-15,20H,3-4,12,17H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyUAVMXWFTJIHNGH-HXUWFJFHSA-N
MW513.42 g/mol
LogP6.69
Rot. Bonds11

About (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide

(2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide (PubChem CID 27876869) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide
PubChem CID27876869
Molecular FormulaC27H26Cl2N2O4
Molecular Weight513.42 g/mol
Exact Mass512.13
IUPAC Name(2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide
SMILESCCOc1cccc(NC(=O)[C@@H](C#N)Cc2ccc(COc3ccc(Cl)c(Cl)c3)c(OCC)c2)c1
InChIInChI=1S/C27H26Cl2N2O4/c1-3-33-22-7-5-6-21(14-22)31-27(32)20(16-30)12-18-8-9-19(26(13-18)34-4-2)17-35-23-10-11-24(28)25(29)15-23/h5-11,13-15,20H,3-4,12,17H2,1-2H3,(H,31,32)/t20-/m1/s1
InChIKeyUAVMXWFTJIHNGH-HXUWFJFHSA-N
XLogP6.69
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)propanamide
CID 763346
2-cyano-N-(4-ethoxyphenyl)-3-pyridin-3-ylpropanamide
CID 3169988
(2R)-2-cyano-N-(2-ethoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 5413283
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
2-cyano-3-(4-methoxyphenyl)-N-phenylpropanamide
CID 15168845
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
1-(3-ethoxyphenyl)-3-(4-ethylphenyl)urea
CID 11536518
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
(2S)-N-(3-ethoxyphenyl)-2-(4-methylphenoxy)butanamide
CID 41228638
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
2-cyano-N-(4-ethoxy-3-methylphenyl)butanamide
CID 115188126
2-cyano-N-(3-hydroxyphenyl)butanamide
CID 107857394

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide (CID 27876869) is (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide is CCOc1cccc(NC(=O)[C@@H](C#N)Cc2ccc(COc3ccc(Cl)c(Cl)c3)c(OCC)c2)c1.
What is the InChIKey of (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide?
The InChIKey is UAVMXWFTJIHNGH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c1-3-33-22-7-5-6-21(14-22)31-27(32)20(16-30)12-18-8-9-19(26(13-18)34-4-2)17-35-23-10-11-24(28)25(29)15-23/h5-11,13-15,20H,3-4,12,17H2,1-2H3,(H,31,32)/t20-/m1/s1.
What are the key properties of (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide?
(2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide has a molecular weight of 513.42 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-[4-[(3,4-dichlorophenoxy)methyl]-3-ethoxyphenyl]-N-(3-ethoxyphenyl)propanamide is sourced from PubChem (CID 27876869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).