(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate

C22H24Cl3NO2 — CID 70564010

IUPAC(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate
SMILESCC(C)=CC(OC(=O)/C=C(/C)NC(C)c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C22H24Cl3NO2/c1-14(2)12-20(22(23,24)25)28-21(27)13-15(3)26-16(4)18-11-7-9-17-8-5-6-10-19(17)18/h5-13,16,20,26H,1-4H3/b15-13-
InChIKeyNASIBOARWHLLAS-SQFISAMPSA-N
MW440.80 g/mol
LogP6.64
Rot. Bonds6

About (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate

(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate (PubChem CID 70564010) has the molecular formula C22H24Cl3NO2 and a molecular weight of 440.80 g/mol. Its IUPAC name is (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate.

Molecular Properties

Compound Name(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate
PubChem CID70564010
Molecular FormulaC22H24Cl3NO2
Molecular Weight440.80 g/mol
Exact Mass439.09
IUPAC Name(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate
SMILESCC(C)=CC(OC(=O)/C=C(/C)NC(C)c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C22H24Cl3NO2/c1-14(2)12-20(22(23,24)25)28-21(27)13-15(3)26-16(4)18-11-7-9-17-8-5-6-10-19(17)18/h5-13,16,20,26H,1-4H3/b15-13-
InChIKeyNASIBOARWHLLAS-SQFISAMPSA-N
XLogP6.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(1R)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
CID 70562047
3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
CID 70562068
2,2,2-trichloro-N-(1-naphthalen-1-ylethyl)acetamide
CID 14511505
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
(1,1,1-trichloro-4-methylpent-3-en-2-yl) 3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 101131870
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
1-methyl-1-[(1R)-1-naphthalen-1-ylethyl]-3-[(1S)-1-naphthalen-1-ylethyl]urea
CID 101424575
phenyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 102094307
5-hydroxy-N-(1-naphthalen-1-ylethyl)pentanamide
CID 79199719
2-amino-2-ethyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 79815235

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate?
The IUPAC name of (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate (CID 70564010) is (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate.
What is the SMILES notation for (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate?
The canonical SMILES for (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate is CC(C)=CC(OC(=O)/C=C(/C)NC(C)c1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate?
The InChIKey is NASIBOARWHLLAS-SQFISAMPSA-N. The full InChI is InChI=1S/C22H24Cl3NO2/c1-14(2)12-20(22(23,24)25)28-21(27)13-15(3)26-16(4)18-11-7-9-17-8-5-6-10-19(17)18/h5-13,16,20,26H,1-4H3/b15-13-.
What are the key properties of (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate?
(1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate has a molecular weight of 440.80 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-4-methylpent-3-en-2-yl) (Z)-3-(1-naphthalen-1-ylethylamino)but-2-enoate is sourced from PubChem (CID 70564010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).