4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C20H20Cl3NO — CID 164617366

IUPAC4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESO=C(CCCCl)N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H20Cl3NO/c21-11-3-6-20(25)24-19-10-8-14(15-4-1-2-5-16(15)19)13-7-9-17(22)18(23)12-13/h1-2,4-5,7,9,12,14,19H,3,6,8,10-11H2,(H,24,25)/t14-,19+/m1/s1
InChIKeyNRHDGFWUAQLRDV-KUHUBIRLSA-N
MW396.75 g/mol
LogP6.10
Rot. Bonds5

About 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 164617366) has the molecular formula C20H20Cl3NO and a molecular weight of 396.75 g/mol. Its IUPAC name is 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID164617366
Molecular FormulaC20H20Cl3NO
Molecular Weight396.75 g/mol
Exact Mass395.06
IUPAC Name4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESO=C(CCCCl)N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C20H20Cl3NO/c21-11-3-6-20(25)24-19-10-8-14(15-4-1-2-5-16(15)19)13-7-9-17(22)18(23)12-13/h1-2,4-5,7,9,12,14,19H,3,6,8,10-11H2,(H,24,25)/t14-,19+/m1/s1
InChIKeyNRHDGFWUAQLRDV-KUHUBIRLSA-N
XLogP6.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.75
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 164617366) is 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is O=C(CCCCl)N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is NRHDGFWUAQLRDV-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H20Cl3NO/c21-11-3-6-20(25)24-19-10-8-14(15-4-1-2-5-16(15)19)13-7-9-17(22)18(23)12-13/h1-2,4-5,7,9,12,14,19H,3,6,8,10-11H2,(H,24,25)/t14-,19+/m1/s1.
What are the key properties of 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 396.75 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 164617366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).