2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate

C22H21Cl3N2O4 — CID 11698726

IUPAC2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate
SMILESO=C(Nc1ccccc1Cl)OCCO/N=C1\CCCc2c(OCC=C(Cl)Cl)cccc21
InChIInChI=1S/C22H21Cl3N2O4/c23-17-7-1-2-8-19(17)26-22(28)30-13-14-31-27-18-9-3-6-16-15(18)5-4-10-20(16)29-12-11-21(24)25/h1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,26,28)/b27-18+
InChIKeyMEGVSRFCAWJXNS-OVVQPSECSA-N
MW483.78 g/mol
LogP6.34
Rot. Bonds8

About 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate

2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate (PubChem CID 11698726) has the molecular formula C22H21Cl3N2O4 and a molecular weight of 483.78 g/mol. Its IUPAC name is 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate
PubChem CID11698726
Molecular FormulaC22H21Cl3N2O4
Molecular Weight483.78 g/mol
Exact Mass482.06
IUPAC Name2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate
SMILESO=C(Nc1ccccc1Cl)OCCO/N=C1\CCCc2c(OCC=C(Cl)Cl)cccc21
InChIInChI=1S/C22H21Cl3N2O4/c23-17-7-1-2-8-19(17)26-22(28)30-13-14-31-27-18-9-3-6-16-15(18)5-4-10-20(16)29-12-11-21(24)25/h1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,26,28)/b27-18+
InChIKeyMEGVSRFCAWJXNS-OVVQPSECSA-N
XLogP6.34
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(3,3-dichloroprop-2-enoxy)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]-3,4-dihydro-2H-naphthalen-1-imine
CID 87967546
N-(cyclopropylmethyl)-2-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetamide
CID 77067617
(3E)-3-amino-N-(2-chlorophenyl)-3-[2-(2,6-dimethylphenoxy)ethoxyimino]propanamide
CID 78766912
2-(3,3-dichloroprop-2-enoxy)aniline
CID 164664249
N-[2-(2-chlorophenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100663620
4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 3394735
3-amino-N-(2-chlorophenyl)-3-(2-phenoxyethoxyimino)propanamide
CID 78766902
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
propyl N-[2-[[2-[(4-chlorophenyl)methylidene]cyclopentylidene]amino]phenyl]carbamate
CID 3338717
2-[2-[(1S)-1-aminoethyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 78930426
[4-(2-aminoethyl)phenyl] N-(2-chlorophenyl)carbamate
CID 79337961
2-(2-chloroethoxy)ethyl N-(2-methoxyphenyl)carbamate
CID 113360064

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate?
The IUPAC name of 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate (CID 11698726) is 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate.
What is the SMILES notation for 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate?
The canonical SMILES for 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate is O=C(Nc1ccccc1Cl)OCCO/N=C1\CCCc2c(OCC=C(Cl)Cl)cccc21.
What is the InChIKey of 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate?
The InChIKey is MEGVSRFCAWJXNS-OVVQPSECSA-N. The full InChI is InChI=1S/C22H21Cl3N2O4/c23-17-7-1-2-8-19(17)26-22(28)30-13-14-31-27-18-9-3-6-16-15(18)5-4-10-20(16)29-12-11-21(24)25/h1-2,4-5,7-8,10-11H,3,6,9,12-14H2,(H,26,28)/b27-18+.
What are the key properties of 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate?
2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate has a molecular weight of 483.78 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-(3,3-dichloroprop-2-enoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]amino]oxyethyl N-(2-chlorophenyl)carbamate is sourced from PubChem (CID 11698726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).